1-ethyl-N,6-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 669782
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N(CCCSc1ccc(cc1)C)C
• InChI: InChI=1S/C20H26N2O2S/c1-5-22-16(3)9-12-18(20(22)24)19(23)21(4)13-6-14-25-17-10-7-15(2)8-11-17/h7-12H,5-6,13-14H2,1-4H3
• InChIKey: HPVZBQFKOWIANK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,6-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N,6-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-N,6-dimethyl-N-{3-[(4-methylphenyl)thio]propyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9266121
• LogD (pH = 7.4): 2.9266124
• Log P: 2.9266124
• 摩尔折射率: 108.0033 cm^3
• 极化性: 40.282585 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.08
• LOG S: -4.44
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 7