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

• ChemBase编号: 775255
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: S(=O)(=O)(NCc1c(Oc2c(C)cccc2)nccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C16H20N2O3S/c1-3-11-22(19,20)18-12-14-8-6-10-17-16(14)21-15-9-5-4-7-13(15)2/h4-10,18H,3,11-12H2,1-2H3
• InChIKey: CANXRVQCMCPPSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.166946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8348403
• LogD (pH = 7.4): 2.8342547
• Log P: 2.834913
• 摩尔折射率: 86.4112 cm^3
• 极化性: 34.201447 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: 2.97
• LOG S: -3.94
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4