N-[(3,4-dimethoxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 411642
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2cnccc2)Cc2cc(c(cc2)OC)OC)ccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1cccc(c1)N1CCCC1=O)Cc1cccnc1
• InChI: InChI=1S/C26H27N3O4/c1-32-23-11-10-19(14-24(23)33-2)17-28(18-20-6-4-12-27-16-20)26(31)21-7-3-8-22(15-21)29-13-5-9-25(29)30/h3-4,6-8,10-12,14-16H,5,9,13,17-18H2,1-2H3
• InChIKey: ITCCBPYEFZAXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-(3,4-dimethoxybenzyl)-3-(2-oxo-1-pyrrolidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4436975
• LogD (pH = 7.4): 2.5149395
• Log P: 2.515949
• 摩尔折射率: 125.7987 cm^3
• 极化性: 47.997112 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.85
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6