6-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 613028
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1[nH]c(=O)ccc1)N(CCc1ccccc1)C(CC)CC
• Canonical SMILES: CCC(N(C(=O)c1cccc(=O)[nH]1)CCc1ccccc1)CC
• InChI: InChI=1S/C19H24N2O2/c1-3-16(4-2)21(14-13-15-9-6-5-7-10-15)19(23)17-11-8-12-18(22)20-17/h5-12,16H,3-4,13-14H2,1-2H3,(H,20,22)
• InChIKey: OEHLBRNQSHJOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: 6-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)-1H-pyridine-2-carboxamide
• 别名: N-(1-ethylpropyl)-6-oxo-N-(2-phenylethyl)-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.567617
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1164255
• LogD (pH = 7.4): 3.1138537
• Log P: 3.11646
• 摩尔折射率: 94.5492 cm^3
• 极化性: 35.475952 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.51
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 7