2-(4-chlorophenoxy)-1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethan-1-one

• ChemBase ID: 691402
• Molecular Formular: C21H22ClNO4
• Molecular Mass: 387.85668
• Monoisotopic Mass: 387.12373587
• SMILES: [C@]12([C@@H](CN(C1)C(=O)COc1ccc(Cl)cc1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClNO4/c22-17-5-7-18(8-6-17)26-12-20(25)23-10-16-11-27-19-4-2-1-3-15(19)9-21(16,13-23)14-24/h1-8,16,24H,9-14H2/t16-,21-/m0/s1
• InChIKey: ZHTLHLGOAUTRQB-KKSFZXQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenoxy)-1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]ethanone
• Synonyms: [(3aS*,10aS*)-2-[(4-chlorophenoxy)acetyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.032225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3151414
• LogD (pH = 7.4): 2.3151414
• Log P: 2.3151414
• Molar Refractivity: 102.411 cm^3
• Polarizability: 40.09898 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -4.9
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4