N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]furan-2-carboxamide

• ChemBase编号: 439133
• 分子式: C26H27FN2O4
• 平均质量: 450.5019832
• 单一同位素质量: 450.19548557
• SMILES: N(C(=O)c1occc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2c(F)cccc2)ccc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1cccc(c1)OCCc1ccccc1F)c1ccco1
• InChI: InChI=1S/C26H27FN2O4/c27-22-10-2-1-8-20(22)13-16-32-21-9-5-7-19(17-21)18-29(26(31)24-12-6-15-33-24)23-11-3-4-14-28-25(23)30/h1-2,5-10,12,15,17,23H,3-4,11,13-14,16,18H2,(H,28,30)/t23-/m0/s1
• InChIKey: UVLOHLTVZUADBI-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]furan-2-carboxamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]furan-2-carboxamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.531506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0111623
• LogD (pH = 7.4): 4.011162
• Log P: 4.0111623
• 摩尔折射率: 122.6713 cm^3
• 极化性: 46.555325 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.88
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8