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

• ChemBase编号: 545962
• 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)N(Cc1n(ccn1)CC)C)c2)N1CCOCC1
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)C
• InChI: InChI=1S/C20H26N6O2/c1-4-25-8-7-21-18(25)14-23(2)19(27)15-5-6-17-16(13-15)22-20(24(17)3)26-9-11-28-12-10-26/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: PNEYHAOSWRKWPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92866
• LogD (pH = 7.4): 1.5956458
• Log P: 1.6146195
• 摩尔折射率: 108.2531 cm^3
• 极化性: 41.39567 Å^3
• 极化表面积: 68.42 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: 0
• Log P: 0.2
• LOG S: -3.47
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 5