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

• ChemBase编号: 683637
• 分子式: C17H13FN2O2S
• 平均质量: 328.3607232
• 单一同位素质量: 328.06817689
• SMILES: c1(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)cscc1
• Canonical SMILES: O=C(c1ccsc1)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C17H13FN2O2S/c18-14-5-1-2-6-15(14)22-17-12(4-3-8-19-17)10-20-16(21)13-7-9-23-11-13/h1-9,11H,10H2,(H,20,21)
• InChIKey: MRZRCSOXUOKWDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.800752
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5721967
• LogD (pH = 7.4): 3.5722508
• Log P: 3.5722516
• 摩尔折射率: 86.3653 cm^3
• 极化性: 32.389423 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.19
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5