6-(methoxymethyl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)pyridine-2-carboxamide

• ChemBase编号: 445118
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1c(C(=O)NCCSCc2c(C)cccc2)cccc1COC
• Canonical SMILES: COCc1cccc(n1)C(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C18H22N2O2S/c1-14-6-3-4-7-15(14)13-23-11-10-19-18(21)17-9-5-8-16(20-17)12-22-2/h3-9H,10-13H2,1-2H3,(H,19,21)
• InChIKey: XGJJSERBEJGFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)pyridine-2-carboxamide
• IUPAC传统名: 6-(methoxymethyl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)pyridine-2-carboxamide
• 别名: 6-(methoxymethyl)-N-{2-[(2-methylbenzyl)thio]ethyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.462537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0994735
• LogD (pH = 7.4): 3.0994744
• Log P: 3.0994744
• 摩尔折射率: 95.378 cm^3
• 极化性: 36.582092 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.84
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 8