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

• ChemBase编号: 599439
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1n(cnc1)CC)c2)N1CCOCC1
• Canonical SMILES: CCn1cncc1CNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H24N6O2/c1-3-24-13-20-11-15(24)12-21-18(26)14-4-5-17-16(10-14)22-19(23(17)2)25-6-8-27-9-7-25/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,21,26)
• InChIKey: VESNCFILEKMDNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.647049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60556924
• LogD (pH = 7.4): 1.2025712
• Log P: 1.2377781
• 摩尔折射率: 103.9069 cm^3
• 极化性: 39.55544 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.31
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5