6-(methoxymethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 610799
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: C(=O)(c1nc(COC)ccc1)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: COCc1cccc(n1)C(=O)N(Cc1cccc(c1)SC)C
• InChI: InChI=1S/C17H20N2O2S/c1-19(11-13-6-4-8-15(10-13)22-3)17(20)16-9-5-7-14(18-16)12-21-2/h4-10H,11-12H2,1-3H3
• InChIKey: ZKGYBMUXRIOOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 6-(methoxymethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyridine-2-carboxamide
• 别名: 6-(methoxymethyl)-N-methyl-N-[3-(methylthio)benzyl]pyridine-2-carboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.7493544
• LogD (pH = 7.4): 2.749355
• Log P: 2.749355
• 摩尔折射率: 90.8173 cm^3
• 极化性: 34.79471 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 1.55
• LOG S: -2.83
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3