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

• ChemBase编号: 645247
• 分子式: C15H22ClN3O2
• 平均质量: 311.80708
• 单一同位素质量: 311.14005464
• SMILES: C(=O)(CC(N1CCOCC1)C)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: CC(N1CCOCC1)CC(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C15H22ClN3O2/c1-12(19-6-8-21-9-7-19)10-14(20)18(2)11-13-4-3-5-17-15(13)16/h3-5,12H,6-11H2,1-2H3
• InChIKey: BWSXYRUUULXAAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-3-(morpholin-4-yl)butanamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-3-(morpholin-4-yl)butanamide
• 别名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-3-morpholin-4-ylbutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87421536
• LogD (pH = 7.4): 0.74473196
• Log P: 1.0746721
• 摩尔折射率: 84.2028 cm^3
• 极化性: 32.494526 Å^3
• 极化表面积: 45.67 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: 0.32
• LOG S: -3.06
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5