3-[2-({[2-(1H-imidazol-1-yl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase编号: 646573
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(cncc1)C(CNC(=O)Nc1c(CCC(=O)N(C)C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCC(n1cncc1)C
• InChI: InChI=1S/C18H25N5O2/c1-14(23-11-10-19-13-23)12-20-18(25)21-16-7-5-4-6-15(16)8-9-17(24)22(2)3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H2,20,21,25)
• InChIKey: YYINDWSVHIGMJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[2-(1H-imidazol-1-yl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[2-({[2-(imidazol-1-yl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• 别名: 3-{2-[({[2-(1H-imidazol-1-yl)propyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.280303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.61880744
• LogD (pH = 7.4): 1.0833973
• Log P: 1.1473151
• 摩尔折射率: 98.3779 cm^3
• 极化性: 36.85624 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.6
• LOG S: -2.22
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7