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

• ChemBase编号: 682281
• 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(c1ncccc1)C)C)c2)N1CCOCC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)C(c1ccccn1)C
• InChI: InChI=1S/C21H25N5O2/c1-15(17-6-4-5-9-22-17)24(2)20(27)16-7-8-19-18(14-16)23-21(25(19)3)26-10-12-28-13-11-26/h4-9,14-15H,10-13H2,1-3H3
• InChIKey: PFJARKDPRXQYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-2-(morpholin-4-yl)-N-[1-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N,1-dimethyl-2-(morpholin-4-yl)-N-[1-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: N,1-dimethyl-2-(4-morpholinyl)-N-[1-(2-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): 2.3462608
• LogD (pH = 7.4): 2.5095084
• Log P: 2.5120027
• 摩尔折射率: 108.1408 cm^3
• 极化性: 41.917683 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