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

• ChemBase编号: 781089
• 分子式: C18H13F3N2O2S
• 平均质量: 378.3682296
• 单一同位素质量: 378.06498333
• SMILES: C(c1cc(Oc2c(CNC(=O)c3sccc3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccs1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H13F3N2O2S/c19-18(20,21)13-5-1-6-14(10-13)25-17-12(4-2-8-22-17)11-23-16(24)15-7-3-9-26-15/h1-10H,11H2,(H,23,24)
• InChIKey: FADWYORSWMLMCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.998877
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.439772
• LogD (pH = 7.4): 4.4398365
• Log P: 4.4398375
• 摩尔折射率: 91.9067 cm^3
• 极化性: 33.836967 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: 2.95
• LOG S: -4.48
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5