N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 668481
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: C(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1ccc(cc1)N1CCCC1=O)C1CCCC1
• InChI: InChI=1S/C27H34N2O4/c1-19(2)33-25-17-20(10-15-24(25)32-3)18-29(22-7-4-5-8-22)27(31)21-11-13-23(14-12-21)28-16-6-9-26(28)30/h10-15,17,19,22H,4-9,16,18H2,1-3H3
• InChIKey: KZRYIDSODKNPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.137233
• LogD (pH = 7.4): 4.1372333
• Log P: 4.1372333
• 摩尔折射率: 128.9236 cm^3
• 极化性: 49.622665 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -5.37
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6