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[(2S,6S)-4-(2,3-difluoro-6-methoxybenzoyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol
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ChemBase ID:
470210
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Molecular Formular:
C20H19F2NO4
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Molecular Mass:
375.3659664
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Monoisotopic Mass:
375.12821453
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(c(ccc2OC)F)F)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
Canonical SMILES:
COc1ccc(c(c1C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1)F)F
InChI:
InChI=1S/C20H19F2NO4/c1-26-16-7-6-14(21)18(22)17(16)19(25)23-8-13-12-4-2-3-5-15(12)27-11-20(13,9-23)10-24/h2-7,13,24H,8-11H2,1H3/t13-,20-/m1/s1
InChIKey:
GUJWITKEMNLHIQ-ZUOKHONESA-N
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Cite this record
CBID:470210 http://www.chembase.cn/molecule-470210.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2S,6S)-4-(2,3-difluoro-6-methoxybenzoyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol
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IUPAC Traditional name
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[(2S,6S)-4-(2,3-difluoro-6-methoxybenzoyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol
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Synonyms
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[(3aS*,9bS*)-2-(2,3-difluoro-6-methoxybenzoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.977186
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.8458823
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LogD (pH = 7.4)
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1.8458823
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Log P
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1.8458823
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Molar Refractivity
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94.5544 cm3
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Polarizability
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35.613018 Å3
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Polar Surface Area
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59.0 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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1.9
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LOG S
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-3.56
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Polar Surface Area
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59.0 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent