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

• ChemBase编号: 523902
• 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)N(Cc1nc(c[nH]1)C)C)c2)N1CCOCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)C
• InChI: InChI=1S/C19H24N6O2/c1-13-11-20-17(21-13)12-23(2)18(26)14-4-5-16-15(10-14)22-19(24(16)3)25-6-8-27-9-7-25/h4-5,10-11H,6-9,12H2,1-3H3,(H,20,21)
• InChIKey: AQABICNWWZPDPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3855238
• LogD (pH = 7.4): 1.1439848
• Log P: 1.1655056
• 摩尔折射率: 103.1993 cm^3
• 极化性: 39.561207 Å^3
• 极化表面积: 79.28 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.09
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 4