7-chloro-3,5-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 518252
• 分子式: C22H22ClN3O3
• 平均质量: 411.88138
• 单一同位素质量: 411.13496926
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1oc2c(c1C)cc(cc2Cl)C)Cc1ccccn1
• InChI: InChI=1S/C22H22ClN3O3/c1-13-9-17-14(2)20(29-21(17)18(23)10-13)22(28)26(11-15-5-3-4-8-24-15)12-16-6-7-19(27)25-16/h3-5,8-10,16H,6-7,11-12H2,1-2H3,(H,25,27)/t16-/m0/s1
• InChIKey: MKZFAMDOASEXPD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3,5-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-3,5-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 7-chloro-3,5-dimethyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(2-pyridinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.229144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8604841
• LogD (pH = 7.4): 2.8779278
• Log P: 2.8781557
• 摩尔折射率: 110.4282 cm^3
• 极化性: 43.200706 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.56
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5