N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 704225
• 分子式: C28H36N2O4
• 平均质量: 464.59644
• 单一同位素质量: 464.26750764
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)CN1CC(CC1=O)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C28H36N2O4/c1-20(2)34-26-15-21(13-14-25(26)33-3)17-30(24-11-7-8-12-24)28(32)19-29-18-23(16-27(29)31)22-9-5-4-6-10-22/h4-6,9-10,13-15,20,23-24H,7-8,11-12,16-19H2,1-3H3
• InChIKey: WVYITECESZMXFZ-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}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.397121
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.798452
• LogD (pH = 7.4): 3.798452
• Log P: 3.798452
• 摩尔折射率: 132.541 cm^3
• 极化性: 51.695324 Å^3
• 极化表面积: 59.08 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: -3.95
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7