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编号: 691402
• 分子式: C21H22ClNO4
• 平均质量: 387.85668
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: [(3aS*,10aS*)-2-[(4-chlorophenoxy)acetyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.032225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3151414
• LogD (pH = 7.4): 2.3151414
• Log P: 2.3151414
• 摩尔折射率: 102.411 cm^3
• 极化性: 40.09898 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.9
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4