N,N-diethyl-3-methyl-4-{[(5-oxo-1-propylpyrrolidin-3-yl)carbamoyl]amino}benzamide

• ChemBase编号: 386267
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1c(cc(C(=O)N(CC)CC)cc1)C)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1ccc(cc1C)C(=O)N(CC)CC
• InChI: InChI=1S/C20H30N4O3/c1-5-10-24-13-16(12-18(24)25)21-20(27)22-17-9-8-15(11-14(17)4)19(26)23(6-2)7-3/h8-9,11,16H,5-7,10,12-13H2,1-4H3,(H2,21,22,27)
• InChIKey: OWQCWRSYXJNSLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-methyl-4-{[(5-oxo-1-propylpyrrolidin-3-yl)carbamoyl]amino}benzamide
• IUPAC传统名: N,N-diethyl-3-methyl-4-{[(5-oxo-1-propylpyrrolidin-3-yl)carbamoyl]amino}benzamide
• 别名: N,N-diethyl-3-methyl-4-({[(5-oxo-1-propylpyrrolidin-3-yl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.067649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7490942
• LogD (pH = 7.4): 1.7490935
• Log P: 1.7490945
• 摩尔折射率: 107.278 cm^3
• 极化性: 39.854603 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.27
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7