6-ethyl-N,1,5-trimethyl-2-oxo-N-[1-(pyridin-3-yl)pentyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 557941
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1cc(C)c(n(c1=O)C)CC)C)c1cccnc1
• InChI: InChI=1S/C21H29N3O2/c1-6-8-11-19(16-10-9-12-22-14-16)24(5)21(26)17-13-15(3)18(7-2)23(4)20(17)25/h9-10,12-14,19H,6-8,11H2,1-5H3
• InChIKey: BVYFIGSSGYIJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,1,5-trimethyl-2-oxo-N-[1-(pyridin-3-yl)pentyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-ethyl-N,1,5-trimethyl-2-oxo-N-[1-(pyridin-3-yl)pentyl]pyridine-3-carboxamide
• 别名: 6-ethyl-N,1,5-trimethyl-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): 2.7025847
• LogD (pH = 7.4): 2.7702293
• Log P: 2.7711823
• 摩尔折射率: 105.8575 cm^3
• 极化性: 40.096012 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: 2.67
• LOG S: -2.77
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7