N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 595908
• 分子式: C14H13F3N2O3S
• 平均质量: 346.3248296
• 单一同位素质量: 346.05989795
• SMILES: S(=O)(=O)(NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1)C
• Canonical SMILES: CS(=O)(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O3S/c1-23(20,21)19-9-10-4-3-7-18-13(10)22-12-6-2-5-11(8-12)14(15,16)17/h2-8,19H,9H2,1H3
• InChIKey: DLMBCZZYGIUGFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.233302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.167749
• LogD (pH = 7.4): 2.1672552
• Log P: 2.1678205
• 摩尔折射率: 77.9473 cm^3
• 极化性: 29.976301 Å^3
• 极化表面积: 68.29 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.38
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4