2-chloro-4-({[2-(1-methylpyrrolidin-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 730683
• 分子式: C15H21ClN4O2
• 平均质量: 324.80584
• 单一同位素质量: 324.13530361
• SMILES: c1(c(cc(NC(=O)NCCC2N(CCC2)C)cc1)Cl)C(=O)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N)NCCC1CCCN1C
• InChI: InChI=1S/C15H21ClN4O2/c1-20-8-2-3-11(20)6-7-18-15(22)19-10-4-5-12(14(17)21)13(16)9-10/h4-5,9,11H,2-3,6-8H2,1H3,(H2,17,21)(H2,18,19,22)
• InChIKey: PUIRTYICMNDZAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.595083
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.227225
• LogD (pH = 7.4): -0.80229574
• Log P: 1.0999405
• 摩尔折射率: 88.4733 cm^3
• 极化性: 32.951447 Å^3
• 极化表面积: 87.46 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: 3
• Log P: 1.51
• LOG S: -2.86
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5