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

• ChemBase编号: 441162
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: C(=O)(N(CCc1ccncc1)C)Cc1cnccc1
• Canonical SMILES: CN(C(=O)Cc1cccnc1)CCc1ccncc1
• InChI: InChI=1S/C15H17N3O/c1-18(10-6-13-4-8-16-9-5-13)15(19)11-14-3-2-7-17-12-14/h2-5,7-9,12H,6,10-11H2,1H3
• InChIKey: OTKLCOCXUNRLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-3-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(pyridin-3-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• 别名: N-methyl-2-pyridin-3-yl-N-(2-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6318664
• LogD (pH = 7.4): 0.82631004
• Log P: 0.8291931
• 摩尔折射率: 74.035 cm^3
• 极化性: 28.536486 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 0.17
• LOG S: -1.22
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5