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

• ChemBase编号: 342850
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1c(C)cccc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-5-3-4-6-17(15)14-22-20(26)16-7-8-19-18(13-16)23-21(24(19)2)25-9-11-27-12-10-25/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)
• InChIKey: CVHRSGVLOGEODI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.66004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2128239
• LogD (pH = 7.4): 3.3667817
• Log P: 3.3691843
• 摩尔折射率: 106.4705 cm^3
• 极化性: 40.901836 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.28
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4