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

• ChemBase编号: 594836
• 分子式: C18H13F3N2O2S
• 平均质量: 378.3682296
• 单一同位素质量: 378.06498333
• SMILES: c1(C(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)cscc1
• Canonical SMILES: O=C(c1cscc1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H13F3N2O2S/c19-18(20,21)14-4-1-5-15(9-14)25-17-12(3-2-7-22-17)10-23-16(24)13-6-8-26-11-13/h1-9,11H,10H2,(H,23,24)
• InChIKey: JLUBRVJJARINEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.801973
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3073325
• LogD (pH = 7.4): 4.3073974
• Log P: 4.307398
• 摩尔折射率: 92.1226 cm^3
• 极化性: 33.831783 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.42
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5