methyl 2-chloro-5-{[(1-methoxypropan-2-yl)carbamoyl]amino}benzoate

• ChemBase编号: 698590
• 分子式: C13H17ClN2O4
• 平均质量: 300.73808
• 单一同位素质量: 300.08768471
• SMILES: c1(C(=O)OC)c(ccc(NC(=O)NC(COC)C)c1)Cl
• Canonical SMILES: COCC(NC(=O)Nc1ccc(c(c1)C(=O)OC)Cl)C
• InChI: InChI=1S/C13H17ClN2O4/c1-8(7-19-2)15-13(18)16-9-4-5-11(14)10(6-9)12(17)20-3/h4-6,8H,7H2,1-3H3,(H2,15,16,18)
• InChIKey: VQIOZBYRLGTDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-5-{[(1-methoxypropan-2-yl)carbamoyl]amino}benzoate
• IUPAC传统名: methyl 2-chloro-5-{[(1-methoxypropan-2-yl)carbamoyl]amino}benzoate
• 别名: methyl 2-chloro-5-({[(2-methoxy-1-methylethyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 13.164311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.078208
• LogD (pH = 7.4): 2.0782073
• Log P: 2.078208
• 摩尔折射率: 76.7868 cm^3
• 极化性: 28.969044 Å^3
• 极化表面积: 76.66 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: 2.44
• LOG S: -3.48
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6