N-ethyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 766069
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1(c(=O)cccc1)CC(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)Cn1ccccc1=O)Cc1ccncc1
• InChI: InChI=1S/C15H17N3O2/c1-2-17(11-13-6-8-16-9-7-13)15(20)12-18-10-4-3-5-14(18)19/h3-10H,2,11-12H2,1H3
• InChIKey: ASQQLUSBQVPHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-(2-oxopyridin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-ethyl-2-(2-oxopyridin-1(2H)-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.251127
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.112935744
• LogD (pH = 7.4): 0.22091983
• Log P: 0.22253944
• 摩尔折射率: 77.8465 cm^3
• 极化性: 29.049341 Å^3
• 极化表面积: 53.51 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: -0.07
• LOG S: -1.13
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5