3-({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]carbamoyl}amino)-2-methylbenzamide

• ChemBase编号: 466916
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(c(ncc1)CC)CCNC(=O)Nc1c(c(C(=O)N)ccc1)C
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1cccc(c1C)C(=O)N
• InChI: InChI=1S/C16H21N5O2/c1-3-14-18-7-9-21(14)10-8-19-16(23)20-13-6-4-5-12(11(13)2)15(17)22/h4-7,9H,3,8,10H2,1-2H3,(H2,17,22)(H2,19,20,23)
• InChIKey: QGARPJVLMNXDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]carbamoyl}amino)-2-methylbenzamide
• IUPAC传统名: 3-({[2-(2-ethylimidazol-1-yl)ethyl]carbamoyl}amino)-2-methylbenzamide
• 别名: 3-[({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]amino}carbonyl)amino]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.401109
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.20269611
• LogD (pH = 7.4): 1.0007532
• Log P: 1.1956758
• 摩尔折射率: 89.6221 cm^3
• 极化性: 32.81972 Å^3
• 极化表面积: 102.04 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: 3
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.29
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 6