methyl 2-chloro-4-({[2-(dimethylamino)ethyl](ethyl)carbamoyl}amino)benzoate

• ChemBase编号: 556564
• 分子式: C15H22ClN3O3
• 平均质量: 327.80648
• 单一同位素质量: 327.13496926
• SMILES: c1(c(cc(NC(=O)N(CCN(C)C)CC)cc1)Cl)C(=O)OC
• Canonical SMILES: CCN(C(=O)Nc1ccc(c(c1)Cl)C(=O)OC)CCN(C)C
• InChI: InChI=1S/C15H22ClN3O3/c1-5-19(9-8-18(2)3)15(21)17-11-6-7-12(13(16)10-11)14(20)22-4/h6-7,10H,5,8-9H2,1-4H3,(H,17,21)
• InChIKey: HOKCBNTUIZDLHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.473326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.545391
• LogD (pH = 7.4): 1.2102051
• Log P: 2.3077369
• 摩尔折射率: 88.9889 cm^3
• 极化性: 33.426685 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7