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

• ChemBase编号: 700765
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2cc(OCC3CC=CCC3)ccc2)Cc2ncccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCCC1=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1
• InChI: InChI=1S/C31H33N3O3/c35-30-16-8-18-34(30)28-14-7-12-26(20-28)31(36)33(22-27-13-4-5-17-32-27)21-25-11-6-15-29(19-25)37-23-24-9-2-1-3-10-24/h1-2,4-7,11-15,17,19-20,24H,3,8-10,16,18,21-23H2
• InChIKey: UYNNMDFOKSZRIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4897943
• LogD (pH = 7.4): 4.5072265
• Log P: 4.507454
• 摩尔折射率: 145.6749 cm^3
• 极化性: 55.560314 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -7.13
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9