N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 763138
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1=O)N(Cc1cccc(c1)OCC1CCOC1)Cc1ccccn1
• InChI: InChI=1S/C29H31N3O4/c33-28-8-4-15-32(28)26-11-9-24(10-12-26)29(34)31(19-25-6-1-2-14-30-25)18-22-5-3-7-27(17-22)36-21-23-13-16-35-20-23/h1-3,5-7,9-12,14,17,23H,4,8,13,15-16,18-21H2
• InChIKey: QAVQPEXKXZQNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-(2-oxo-1-pyrrolidinyl)-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7562075
• LogD (pH = 7.4): 2.7736397
• Log P: 2.773867
• 摩尔折射率: 137.407 cm^3
• 极化性: 52.80721 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -5.04
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9