propan-2-yl 2-chloro-5-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase编号: 837599
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: c1(C(=O)OC(C)C)c(ccc(NC(=O)NCCc2nc[nH]c2)c1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)OC(C)C)Cl)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H19ClN4O3/c1-10(2)24-15(22)13-7-11(3-4-14(13)17)21-16(23)19-6-5-12-8-18-9-20-12/h3-4,7-10H,5-6H2,1-2H3,(H,18,20)(H2,19,21,23)
• InChIKey: VMCUMJMVVBPNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-chloro-5-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)benzoate
• IUPAC传统名: isopropyl 2-chloro-5-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)benzoate
• 别名: isopropyl 2-chloro-5-[({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.8454
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6173857
• LogD (pH = 7.4): 2.3544533
• Log P: 2.4064791
• 摩尔折射率: 92.2365 cm^3
• 极化性: 34.653225 Å^3
• 极化表面积: 96.11 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: 2.77
• LOG S: -4.12
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7