methyl 2-chloro-4-({[1-(methylcarbamoyl)butyl]carbamoyl}amino)benzoate

• ChemBase编号: 750605
• 分子式: C15H20ClN3O4
• 平均质量: 341.79
• 单一同位素质量: 341.11423382
• SMILES: c1(c(cc(NC(=O)NC(C(=O)NC)CCC)cc1)Cl)C(=O)OC
• Canonical SMILES: CCCC(C(=O)NC)NC(=O)Nc1ccc(c(c1)Cl)C(=O)OC
• InChI: InChI=1S/C15H20ClN3O4/c1-4-5-12(13(20)17-2)19-15(22)18-9-6-7-10(11(16)8-9)14(21)23-3/h6-8,12H,4-5H2,1-3H3,(H,17,20)(H2,18,19,22)
• InChIKey: URMDTEZNQZYFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-4-({[1-(methylcarbamoyl)butyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 2-chloro-4-({[1-(methylcarbamoyl)butyl]carbamoyl}amino)benzoate
• 别名: methyl 2-chloro-4-{[({1-[(methylamino)carbonyl]butyl}amino)carbonyl]amino}benzoate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.546917
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1391804
• LogD (pH = 7.4): 2.1391776
• Log P: 2.1391804
• 摩尔折射率: 87.7469 cm^3
• 极化性: 33.177433 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 2.55
• LOG S: -3.87
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7