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2-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
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ChemBase ID:
470418
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Molecular Formular:
C20H23NO4
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Molecular Mass:
341.40092
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Monoisotopic Mass:
341.16270822
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SMILES and InChIs
SMILES:
N1(Cc2c(cc3c(c2)OCCCO3)OC)Cc2c(C(C1)O)cccc2
Canonical SMILES:
COc1cc2OCCCOc2cc1CN1CC(O)c2c(C1)cccc2
InChI:
InChI=1S/C20H23NO4/c1-23-18-10-20-19(24-7-4-8-25-20)9-15(18)12-21-11-14-5-2-3-6-16(14)17(22)13-21/h2-3,5-6,9-10,17,22H,4,7-8,11-13H2,1H3
InChIKey:
CBLFFIOOCTVKCJ-UHFFFAOYSA-N
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Cite this record
CBID:470418 http://www.chembase.cn/molecule-470418.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
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IUPAC Traditional name
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2-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
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Synonyms
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2-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
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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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14.053771
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.90945077
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LogD (pH = 7.4)
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2.088758
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Log P
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2.175429
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Molar Refractivity
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96.0164 cm3
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Polarizability
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37.357876 Å3
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Polar Surface Area
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51.16 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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5
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H Donor
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1
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Log P
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2.2
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LOG S
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-3.03
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Polar Surface Area
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51.16 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