N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 835645
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(C(=O)N(CCOc2c(OCC)cccc2)C)c(nccc1)SC
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)c1cccnc1SC)C
• InChI: InChI=1S/C18H22N2O3S/c1-4-22-15-9-5-6-10-16(15)23-13-12-20(2)18(21)14-8-7-11-19-17(14)24-3/h5-11H,4,12-13H2,1-3H3
• InChIKey: YJXFHALUELYHLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1191504
• LogD (pH = 7.4): 3.1194234
• Log P: 3.1194267
• 摩尔折射率: 97.6093 cm^3
• 极化性: 37.327126 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.44
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8