4-{[methyl(1-methylpyrrolidin-3-yl)carbamoyl]amino}-N-(2-phenylethyl)benzamide

• ChemBase编号: 594613
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N(C1CN(CC1)C)C)Nc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: CN1CCC(C1)N(C(=O)Nc1ccc(cc1)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-25-15-13-20(16-25)26(2)22(28)24-19-10-8-18(9-11-19)21(27)23-14-12-17-6-4-3-5-7-17/h3-11,20H,12-16H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: YAAWCXNDHXPZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl(1-methylpyrrolidin-3-yl)carbamoyl]amino}-N-(2-phenylethyl)benzamide
• IUPAC传统名: 4-{[methyl(1-methylpyrrolidin-3-yl)carbamoyl]amino}-N-(2-phenylethyl)benzamide
• 别名: 4-({[methyl(1-methylpyrrolidin-3-yl)amino]carbonyl}amino)-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.828348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.35604057
• LogD (pH = 7.4): 1.4145437
• Log P: 2.3790598
• 摩尔折射率: 113.3195 cm^3
• 极化性: 42.455864 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.92
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6