N-butyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 657251
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(c(=O)cccc1)CC(=O)N(Cc1cnccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Cn1ccccc1=O)Cc1cccnc1
• InChI: InChI=1S/C17H21N3O2/c1-2-3-10-19(13-15-7-6-9-18-12-15)17(22)14-20-11-5-4-8-16(20)21/h4-9,11-12H,2-3,10,13-14H2,1H3
• InChIKey: MNNRDQQXWJJIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-butyl-2-(2-oxopyridin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-butyl-2-(2-oxopyridin-1(2H)-yl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.247847
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1173565
• LogD (pH = 7.4): 1.1886208
• Log P: 1.1896305
• 摩尔折射率: 86.9715 cm^3
• 极化性: 32.729523 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -0.93
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7