N-(3-hydroxy-3-phenylpropyl)-N,1,4,6-tetramethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 709073
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1c(C)cc(n(c1=O)C)C)CCC(c1ccccc1)O
• InChI: InChI=1S/C19H24N2O3/c1-13-12-14(2)21(4)19(24)17(13)18(23)20(3)11-10-16(22)15-8-6-5-7-9-15/h5-9,12,16,22H,10-11H2,1-4H3
• InChIKey: BYOXTUVYVHVVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,1,4,6-tetramethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N,1,4,6-tetramethyl-2-oxopyridine-3-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N,1,4,6-tetramethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0677218
• LogD (pH = 7.4): 1.0677224
• Log P: 1.0677224
• 摩尔折射率: 96.1735 cm^3
• 极化性: 36.08793 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.61
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5