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

• ChemBase编号: 337040
• 分子式: C15H21ClN2O5S
• 平均质量: 376.85564
• 单一同位素质量: 376.08597046
• SMILES: S(=O)(=O)(CCNC(=O)Nc1cc(c(C(=O)OC)cc1)Cl)CC(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)NCCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C15H21ClN2O5S/c1-10(2)9-24(21,22)7-6-17-15(20)18-11-4-5-12(13(16)8-11)14(19)23-3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,18,20)
• InChIKey: QISPRVCDVBBIOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.615455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7847933
• LogD (pH = 7.4): 1.7847908
• Log P: 1.7847933
• 摩尔折射率: 93.0531 cm^3
• 极化性: 36.17319 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.35
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 8