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

• ChemBase编号: 430267
• 分子式: C16H17F3N2O3S
• 平均质量: 374.3779896
• 单一同位素质量: 374.09119807
• SMILES: S(=O)(=O)(NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O3S/c1-2-9-25(22,23)21-11-12-5-4-8-20-15(12)24-14-7-3-6-13(10-14)16(17,18)19/h3-8,10,21H,2,9,11H2,1H3
• InChIKey: MAJMMADXQJJKCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.167018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1992671
• LogD (pH = 7.4): 3.1986818
• Log P: 3.19934
• 摩尔折射率: 87.3437 cm^3
• 极化性: 33.59819 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.1
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4