N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 650532
• 分子式: C15H16FNO3S
• 平均质量: 309.3558432
• 单一同位素质量: 309.0834926
• SMILES: c1(C(=O)NC(c2cc(c(cc2)O)F)C)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C15H16FNO3S/c1-9(10-3-5-13(18)12(16)7-10)17-15(19)14-6-4-11(21-14)8-20-2/h3-7,9,18H,8H2,1-2H3,(H,17,19)
• InChIKey: JGFNPVMGMGMZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.39526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9482963
• LogD (pH = 7.4): 2.9073484
• Log P: 2.9488444
• 摩尔折射率: 79.5029 cm^3
• 极化性: 29.831892 Å^3
• 极化表面积: 58.56 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: 2
• Log P: 2.37
• LOG S: -2.9
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5