N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 412867
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C18H21ClN4O2/c1-22(13-15-5-3-7-21-17(15)19)18(24)16(14-4-2-6-20-12-14)23-8-10-25-11-9-23/h2-7,12,16H,8-11,13H2,1H3
• InChIKey: ZVQNBJUICNLMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0263011
• LogD (pH = 7.4): 1.1382191
• Log P: 1.1398413
• 摩尔折射率: 97.2856 cm^3
• 极化性: 37.49841 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 0.05
• LOG S: -1.88
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5