N-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 638440
• 分子式: C30H33N3O4
• 平均质量: 499.60072
• 单一同位素质量: 499.24710655
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2cc(OC3CCCC3)c(cc2)OC)Cc2ccncc2)ccc1
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)CN(C(=O)c1cccc(c1)N1CCCC1=O)Cc1ccncc1
• InChI: InChI=1S/C30H33N3O4/c1-36-27-12-11-23(18-28(27)37-26-8-2-3-9-26)21-32(20-22-13-15-31-16-14-22)30(35)24-6-4-7-25(19-24)33-17-5-10-29(33)34/h4,6-7,11-16,18-19,26H,2-3,5,8-10,17,20-21H2,1H3
• InChIKey: UHSKYQSQQNHJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-[3-(cyclopentyloxy)-4-methoxybenzyl]-3-(2-oxo-1-pyrrolidinyl)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7610536
• LogD (pH = 7.4): 3.8690312
• Log P: 3.8706508
• 摩尔折射率: 142.2119 cm^3
• 极化性: 54.63201 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: 3.79
• LOG S: -5.16
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8