N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 508632
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCn1c(ncc1)CC)c2)N1CCOCC1
• Canonical SMILES: CCc1nccn1CCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C20H26N6O2/c1-3-18-21-6-8-25(18)9-7-22-19(27)15-4-5-17-16(14-15)23-20(24(17)2)26-10-12-28-13-11-26/h4-6,8,14H,3,7,9-13H2,1-2H3,(H,22,27)
• InChIKey: VRJCLXVWJDBABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.652566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71176606
• LogD (pH = 7.4): 1.6644778
• Log P: 1.8618174
• 摩尔折射率: 107.8248 cm^3
• 极化性: 41.400284 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.66
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6