5-[2-fluoro-6-(propan-2-yloxy)phenyl]thiophene-2-carboxamide

• ChemBase编号: 489807
• 分子式: C14H14FNO2S
• 平均质量: 279.3298632
• 单一同位素质量: 279.07292791
• SMILES: c1(sc(C(=O)N)cc1)c1c(OC(C)C)cccc1F
• Canonical SMILES: CC(Oc1cccc(c1c1ccc(s1)C(=O)N)F)C
• InChI: InChI=1S/C14H14FNO2S/c1-8(2)18-10-5-3-4-9(15)13(10)11-6-7-12(19-11)14(16)17/h3-8H,1-2H3,(H2,16,17)
• InChIKey: WISWSUGCZPVXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-fluoro-6-(propan-2-yloxy)phenyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(2-fluoro-6-isopropoxyphenyl)thiophene-2-carboxamide
• 别名: 5-(2-fluoro-6-isopropoxyphenyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.687336
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1391125
• LogD (pH = 7.4): 3.1391127
• Log P: 3.1391125
• 摩尔折射率: 72.7936 cm^3
• 极化性: 28.660273 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.25
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 4