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

• ChemBase编号: 854912
• 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)NCC(n1cncc1)C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCC(n1cncc1)C
• InChI: InChI=1S/C19H24N6O2/c1-14(25-6-5-20-13-25)12-21-18(26)15-3-4-17-16(11-15)22-19(23(17)2)24-7-9-27-10-8-24/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,21,26)
• InChIKey: MWVFGCKVERZYNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6487665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7692651
• LogD (pH = 7.4): 1.3884591
• Log P: 1.4547918
• 摩尔折射率: 103.176 cm^3
• 极化性: 39.63766 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: 0.53
• LOG S: -2.34
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5