N-ethyl-4,5,6-trimethyl-2-oxo-N-[2-(phenylsulfanyl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 739255
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N(CCSc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)[nH]c(c(c1C)C)C)CCSc1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c1-5-21(11-12-24-16-9-7-6-8-10-16)19(23)17-14(3)13(2)15(4)20-18(17)22/h6-10H,5,11-12H2,1-4H3,(H,20,22)
• InChIKey: MRDJNWUKFQDOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4,5,6-trimethyl-2-oxo-N-[2-(phenylsulfanyl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-4,5,6-trimethyl-2-oxo-N-[2-(phenylsulfanyl)ethyl]-1H-pyridine-3-carboxamide
• 别名: N-ethyl-4,5,6-trimethyl-2-oxo-N-[2-(phenylthio)ethyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.12
• LOG S: -4.38
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 101.918 cm^3
• 极化性: 38.51869 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.285112
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.460369
• LogD (pH = 7.4): 2.4603202
• Log P: 2.4603703