N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[1-(pyridin-3-yl)pentyl]acetamide

• ChemBase编号: 526369
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c(=O)cccc1)CC(=O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)Cn1ccccc1=O)C)c1cccnc1
• InChI: InChI=1S/C18H23N3O2/c1-3-4-9-16(15-8-7-11-19-13-15)20(2)18(23)14-21-12-6-5-10-17(21)22/h5-8,10-13,16H,3-4,9,14H2,1-2H3
• InChIKey: JWJNWUXXLJJECJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[1-(pyridin-3-yl)pentyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxopyridin-1-yl)-N-[1-(pyridin-3-yl)pentyl]acetamide
• 别名: N-methyl-2-(2-oxopyridin-1(2H)-yl)-N-(1-pyridin-3-ylpentyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.248037
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6253597
• LogD (pH = 7.4): 1.693013
• Log P: 1.6939663
• 摩尔折射率: 91.2427 cm^3
• 极化性: 34.570057 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: 1.34
• LOG S: -1.33
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7