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

• ChemBase编号: 551424
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(Nc1c(cc(C(=O)NCC)cc1)C)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C18H25N5O2/c1-5-19-17(24)14-7-8-15(13(3)11-14)21-18(25)22(4)12-16-20-9-10-23(16)6-2/h7-11H,5-6,12H2,1-4H3,(H,19,24)(H,21,25)
• InChIKey: IYBXPGYSCVGYPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.928051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99512154
• LogD (pH = 7.4): 1.5123336
• Log P: 1.528962
• 摩尔折射率: 99.6957 cm^3
• 极化性: 36.486546 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.37
• LOG S: -2.87
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6