methyl 3-chloro-4-({[2-(1-methylpyrrolidin-2-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase编号: 609267
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)Cl)NCCC1N(CCC1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)NCCC1CCCN1C
• InChI: InChI=1S/C16H22ClN3O3/c1-20-9-3-4-12(20)7-8-18-16(22)19-14-6-5-11(10-13(14)17)15(21)23-2/h5-6,10,12H,3-4,7-9H2,1-2H3,(H2,18,19,22)
• InChIKey: MCRNMZGHOGZNGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.803464
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0743998
• LogD (pH = 7.4): 0.35049158
• Log P: 2.252777
• 摩尔折射率: 91.4202 cm^3
• 极化性: 34.536366 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.14
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6