N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 452748
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N5O2/c1-14-4-2-6-16-18(14)24-17(23-16)13-22-20(26)19(15-5-3-7-21-12-15)25-8-10-27-11-9-25/h2-7,12,19H,8-11,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: BWIGVAMACWMLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.9405985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8707412
• LogD (pH = 7.4): 1.1774117
• Log P: 1.1824619
• 摩尔折射率: 101.9584 cm^3
• 极化性: 40.68644 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -1.79
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5