3-(azepane-1-sulfonyl)-5-[4-fluoro-3-(hydroxymethyl)phenyl]benzoic acid

• ChemBase编号: 622004
• 分子式: C20H22FNO5S
• 平均质量: 407.4557832
• 单一同位素质量: 407.12027203
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(c(cc1)F)CO)N1CCCCCC1
• Canonical SMILES: OCc1cc(ccc1F)c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C20H22FNO5S/c21-19-6-5-14(9-17(19)13-23)15-10-16(20(24)25)12-18(11-15)28(26,27)22-7-3-1-2-4-8-22/h5-6,9-12,23H,1-4,7-8,13H2,(H,24,25)
• InChIKey: LSADMGIYKIYGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-sulfonyl)-5-[4-fluoro-3-(hydroxymethyl)phenyl]benzoic acid
• IUPAC传统名: 3-(azepane-1-sulfonyl)-5-[4-fluoro-3-(hydroxymethyl)phenyl]benzoic acid
• 别名: 5-(azepan-1-ylsulfonyl)-4'-fluoro-3'-(hydroxymethyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6677494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1717641
• LogD (pH = 7.4): -0.31645605
• Log P: 3.001724
• 摩尔折射率: 104.177 cm^3
• 极化性: 41.337986 Å^3
• 极化表面积: 94.91 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: 5
• 质子供体: 2
• Log P: 3.69
• LOG S: -5.32
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 4