N,N-diethyl-4-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)-3-methylbenzamide

• ChemBase编号: 436236
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(c1cc(c(NC(=O)NCCc2nc[nH]c2)cc1)C)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)C)NC(=O)NCCc1c[nH]cn1)CC
• InChI: InChI=1S/C18H25N5O2/c1-4-23(5-2)17(24)14-6-7-16(13(3)10-14)22-18(25)20-9-8-15-11-19-12-21-15/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,19,21)(H2,20,22,25)
• InChIKey: SNWMLIUTXXSWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)-3-methylbenzamide
• IUPAC传统名: N,N-diethyl-4-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)-3-methylbenzamide
• 别名: N,N-diethyl-4-[({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)amino]-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.7989435
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7615106
• LogD (pH = 7.4): 1.4985782
• Log P: 1.5506041
• 摩尔折射率: 99.6492 cm^3
• 极化性: 36.566734 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.09
• LOG S: -2.63
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7