N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 316239
• 分子式: C32H37N3O6S
• 平均质量: 591.71768
• 单一同位素质量: 591.24030692
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(CN(C(=O)c2ccc(cc2)N2CCCC2=O)[C@H]2CCCCNC2=O)cc(c1OCCc1cscc1)OC
• InChI: InChI=1S/C32H37N3O6S/c1-39-27-18-23(19-28(40-2)30(27)41-16-12-22-13-17-42-21-22)20-35(26-6-3-4-14-33-31(26)37)32(38)24-8-10-25(11-9-24)34-15-5-7-29(34)36/h8-11,13,17-19,21,26H,3-7,12,14-16,20H2,1-2H3,(H,33,37)/t26-/m0/s1
• InChIKey: FEVTVIQBZBOSIA-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.529295
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6020923
• LogD (pH = 7.4): 3.602092
• Log P: 3.6020925
• 摩尔折射率: 160.9704 cm^3
• 极化性: 61.55534 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.64
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 9