methyl 2-[(4-chloro-2-propanamidophenyl)formamido]-2-methylpropanoate

• ChemBase编号: 820450
• 分子式: C15H19ClN2O4
• 平均质量: 326.77536
• 单一同位素质量: 326.10333478
• SMILES: c1(C(=O)NC(C(=O)OC)(C)C)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)NC(C(=O)OC)(C)C
• InChI: InChI=1S/C15H19ClN2O4/c1-5-12(19)17-11-8-9(16)6-7-10(11)13(20)18-15(2,3)14(21)22-4/h6-8H,5H2,1-4H3,(H,17,19)(H,18,20)
• InChIKey: WXJFGEWZCXFOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-chloro-2-propanamidophenyl)formamido]-2-methylpropanoate
• IUPAC传统名: methyl 2-[(4-chloro-2-propanamidophenyl)formamido]-2-methylpropanoate
• 别名: methyl 2-{[4-chloro-2-(propionylamino)benzoyl]amino}-2-methylpropanoate

理论计算性质

JChem

• Acid pKa: 12.464966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8652606
• LogD (pH = 7.4): 2.865257
• Log P: 2.8652606
• 摩尔折射率: 84.3887 cm^3
• 极化性: 31.824078 Å^3
• 极化表面积: 84.5 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: 2.93
• LOG S: -4.08
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6