methyl 4-({[2-(dimethylamino)pyridin-3-yl]methyl}carbamoyl)benzoate

• ChemBase编号: 670562
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c(CNC(=O)c2ccc(C(=O)OC)cc2)cccn1)N(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C17H19N3O3/c1-20(2)15-14(5-4-10-18-15)11-19-16(21)12-6-8-13(9-7-12)17(22)23-3/h4-10H,11H2,1-3H3,(H,19,21)
• InChIKey: QNISTYJRGNHDTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[2-(dimethylamino)pyridin-3-yl]methyl}carbamoyl)benzoate
• IUPAC传统名: methyl 4-({[2-(dimethylamino)pyridin-3-yl]methyl}carbamoyl)benzoate
• 别名: methyl 4-[({[2-(dimethylamino)-3-pyridinyl]methyl}amino)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.114871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5144367
• LogD (pH = 7.4): 2.2318695
• Log P: 2.2603412
• 摩尔折射率: 89.2562 cm^3
• 极化性: 32.947014 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.38
• LOG S: -4.45
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4