3,5-difluoro-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 366734
• 分子式: C16H16F2N2OS
• 平均质量: 322.3728464
• 单一同位素质量: 322.09514058
• SMILES: c1(C(=O)N(CCSc2ccc(cc2)C)C)ncc(cc1F)F
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C16H16F2N2OS/c1-11-3-5-13(6-4-11)22-8-7-20(2)16(21)15-14(18)9-12(17)10-19-15/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: YZKAZIFKKNWWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.408494
• LogD (pH = 7.4): 3.408494
• Log P: 3.408494
• 摩尔折射率: 84.926 cm^3
• 极化性: 31.56917 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.18
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5