N-[3-({[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)carbamoyl}amino)-4-methylphenyl]acetamide

• ChemBase编号: 774777
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1cc(NC(=O)C)ccc1C)C)C(C)(C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)NC(=O)N(CC1CC(=O)N(C1)C(C)(C)C)C)C
• InChI: InChI=1S/C20H30N4O3/c1-13-7-8-16(21-14(2)25)10-17(13)22-19(27)23(6)11-15-9-18(26)24(12-15)20(3,4)5/h7-8,10,15H,9,11-12H2,1-6H3,(H,21,25)(H,22,27)
• InChIKey: YYHGGFARNPNGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)carbamoyl}amino)-4-methylphenyl]acetamide
• IUPAC传统名: N-[3-({[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)carbamoyl}amino)-4-methylphenyl]acetamide
• 别名: N-[3-({[[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]carbonyl}amino)-4-methylphenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.283852
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2623488
• LogD (pH = 7.4): 1.2623484
• Log P: 1.262349
• 摩尔折射率: 108.2957 cm^3
• 极化性: 40.05673 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.2
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5