2-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 861966
• 分子式: C16H23NO5
• 平均质量: 309.35752
• 单一同位素质量: 309.15762284
• SMILES: N1(Cc2ccc(OCC(=O)O)cc2)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C16H23NO5/c18-12-16(21)6-1-8-17(9-7-16)10-13-2-4-14(5-3-13)22-11-15(19)20/h2-5,18,21H,1,6-12H2,(H,19,20)
• InChIKey: XALTWITZZUGQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxyacetic acid
• 别名: (4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.191552
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4280202
• LogD (pH = 7.4): -2.4457188
• Log P: -2.4273648
• 摩尔折射率: 81.6993 cm^3
• 极化性: 32.001427 Å^3
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.28
• LOG S: -3.29
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 6