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[(2S,6S)-4-[4-(diethylamino)benzoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol
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ChemBase ID:
321114
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Molecular Formular:
C23H28N2O3
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Molecular Mass:
380.48002
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Monoisotopic Mass:
380.20999277
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SMILES and InChIs
SMILES:
N1(C(=O)c2ccc(N(CC)CC)cc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
Canonical SMILES:
CCN(c1ccc(cc1)C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1)CC
InChI:
InChI=1S/C23H28N2O3/c1-3-24(4-2)18-11-9-17(10-12-18)22(27)25-13-20-19-7-5-6-8-21(19)28-16-23(20,14-25)15-26/h5-12,20,26H,3-4,13-16H2,1-2H3/t20-,23-/m1/s1
InChIKey:
YJVJHUYBMOTSQM-NFBKMPQASA-N
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Cite this record
CBID:321114 http://www.chembase.cn/molecule-321114.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2S,6S)-4-[4-(diethylamino)benzoyl]-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-[4-(diethylamino)benzoyl]-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-[4-(diethylamino)benzoyl]-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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2.5122795
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LogD (pH = 7.4)
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2.5394518
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Log P
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2.5398095
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Molar Refractivity
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111.5842 cm3
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Polarizability
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42.142918 Å3
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Polar Surface Area
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53.01 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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3.19
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LOG S
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-4.7
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Polar Surface Area
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53.01 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent