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

• ChemBase编号: 722192
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C(=O)(Nc1c(cc(C(=O)N)cc1)C)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)Nc1ccc(cc1C)C(=O)N)C
• InChI: InChI=1S/C15H22N4O2/c1-10-8-11(14(16)20)4-5-13(10)17-15(21)19(3)12-6-7-18(2)9-12/h4-5,8,12H,6-7,9H2,1-3H3,(H2,16,20)(H,17,21)
• InChIKey: JOQZLLRTFZBAJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.944812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0862741
• LogD (pH = 7.4): -0.31621873
• Log P: 0.6556709
• 摩尔折射率: 84.0964 cm^3
• 极化性: 30.95581 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.83
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3