N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}propane-1-sulfonamide

• ChemBase编号: 416878
• 分子式: C16H18F2N2O3S
• 平均质量: 356.3875264
• 单一同位素质量: 356.10061989
• SMILES: S(=O)(=O)(NCc1c(Oc2c(c(c(cc2)C)F)F)nccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C16H18F2N2O3S/c1-3-9-24(21,22)20-10-12-5-4-8-19-16(12)23-13-7-6-11(2)14(17)15(13)18/h4-8,20H,3,9-10H2,1-2H3
• InChIKey: WAVSIHKFHITCME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}propane-1-sulfonamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}propane-1-sulfonamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.159613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.120255
• LogD (pH = 7.4): 3.1196475
• Log P: 3.1203167
• 摩尔折射率: 86.844 cm^3
• 极化性: 33.650707 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.76
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4