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

• ChemBase编号: 466333
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(C(c1cnccc1)C)C)c2)N1CCOCC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)C(c1cccnc1)C
• InChI: InChI=1S/C21H25N5O2/c1-15(17-5-4-8-22-14-17)24(2)20(27)16-6-7-19-18(13-16)23-21(25(19)3)26-9-11-28-12-10-26/h4-8,13-15H,9-12H2,1-3H3
• InChIKey: FEHSIKUTJTXCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-2-(morpholin-4-yl)-N-[1-(pyridin-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N,1-dimethyl-2-(morpholin-4-yl)-N-[1-(pyridin-3-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: N,1-dimethyl-2-(4-morpholinyl)-N-[1-(3-pyridinyl)ethyl]-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): 2.0579522
• LogD (pH = 7.4): 2.275071
• Log P: 2.2783415
• 摩尔折射率: 108.5879 cm^3
• 极化性: 41.916767 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 0.5
• LOG S: -1.09
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4