N,1-dimethyl-2-oxo-N-[1-(pyridin-3-yl)pentyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 720831
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N(C(c2cnccc2)CCCC)C)c(=O)n(ccc1)C
• Canonical SMILES: CCCCC(N(C(=O)c1cccn(c1=O)C)C)c1cccnc1
• InChI: InChI=1S/C18H23N3O2/c1-4-5-10-16(14-8-6-11-19-13-14)21(3)18(23)15-9-7-12-20(2)17(15)22/h6-9,11-13,16H,4-5,10H2,1-3H3
• InChIKey: CHQCDNYQVPASBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-2-oxo-N-[1-(pyridin-3-yl)pentyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-2-oxo-N-[1-(pyridin-3-yl)pentyl]pyridine-3-carboxamide
• 别名: N,1-dimethyl-2-oxo-N-(1-pyridin-3-ylpentyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7346286
• LogD (pH = 7.4): 1.8022729
• Log P: 1.803226
• 摩尔折射率: 91.2324 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.0
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6