N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 839598
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: C(=O)(c1c(nccc1)SC)N(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cccnc1SC)Cc1cccc(c1)OCC
• InChI: InChI=1S/C18H22N2O3S/c1-3-23-15-7-4-6-14(12-15)13-20(10-11-21)18(22)16-8-5-9-19-17(16)24-2/h4-9,12,21H,3,10-11,13H2,1-2H3
• InChIKey: VQRIOXGXMNETIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-2-(methylthio)nicotinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.14
• 极化表面积: 62.66 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.572952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.509474
• LogD (pH = 7.4): 2.509745
• Log P: 2.5097482
• 摩尔折射率: 97.962 cm^3
• 极化性: 37.265293 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8