2-(3-fluoro-4-methoxyphenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetic acid

• ChemBase编号: 686279
• 分子式: C16H16FNO3S
• 平均质量: 321.3665432
• 单一同位素质量: 321.0834926
• SMILES: N1(C(c2cc(c(cc2)OC)F)C(=O)O)Cc2c(scc2)CC1
• Canonical SMILES: COc1ccc(cc1F)C(N1CCc2c(C1)ccs2)C(=O)O
• InChI: InChI=1S/C16H16FNO3S/c1-21-13-3-2-10(8-12(13)17)15(16(19)20)18-6-4-14-11(9-18)5-7-22-14/h2-3,5,7-8,15H,4,6,9H2,1H3,(H,19,20)
• InChIKey: GJXCBIBFRHVPQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methoxyphenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetic acid
• IUPAC传统名: (3-fluoro-4-methoxyphenyl)(4H,6H,7H-thieno[3,2-c]pyridin-5-yl)acetic acid
• 别名: 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(3-fluoro-4-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.6979293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.612088
• LogD (pH = 7.4): 0.4800991
• Log P: 0.6133872
• 摩尔折射率: 82.0327 cm^3
• 极化性: 31.255068 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.25
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4