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

• ChemBase编号: 482938
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: c1(C(=O)N(C)C)c(cc(NC(=O)N(Cc2n(ccn2)CC)C)cc1)Cl
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1ccc(c(c1)Cl)C(=O)N(C)C)C
• InChI: InChI=1S/C17H22ClN5O2/c1-5-23-9-8-19-15(23)11-22(4)17(25)20-12-6-7-13(14(18)10-12)16(24)21(2)3/h6-10H,5,11H2,1-4H3,(H,20,25)
• InChIKey: OQUUMUHALJQLDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.604696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9526131
• LogD (pH = 7.4): 1.4698236
• Log P: 1.4864534
• 摩尔折射率: 99.6074 cm^3
• 极化性: 36.648663 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.12
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5