2-chloro-4-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase编号: 400504
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: c1(c(cc(NC(=O)NCCc2nc[nH]c2)cc1)Cl)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(cc1Cl)NC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H20ClN5O2/c1-2-6-19-15(23)13-4-3-11(8-14(13)17)22-16(24)20-7-5-12-9-18-10-21-12/h3-4,8-10H,2,5-7H2,1H3,(H,18,21)(H,19,23)(H2,20,22,24)
• InChIKey: BOHIQRXZRCWLKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.555321
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.79417235
• LogD (pH = 7.4): 1.5312387
• Log P: 1.5832658
• 摩尔折射率: 94.2915 cm^3
• 极化性: 34.89612 Å^3
• 极化表面积: 98.91 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: 3
• 质子供体: 4
• Log P: 1.7
• LOG S: -3.2
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 7