2-{2-[(4-hydroxyazepan-1-yl)methyl]-4-(pyridin-2-yl)phenoxy}acetic acid

• ChemBase编号: 705682
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(cc(c2ncccc2)ccc1OCC(=O)O)CN1CCC(O)CCC1
• Canonical SMILES: OC1CCCN(CC1)Cc1cc(ccc1OCC(=O)O)c1ccccn1
• InChI: InChI=1S/C20H24N2O4/c23-17-4-3-10-22(11-8-17)13-16-12-15(18-5-1-2-9-21-18)6-7-19(16)26-14-20(24)25/h1-2,5-7,9,12,17,23H,3-4,8,10-11,13-14H2,(H,24,25)
• InChIKey: BWIDFXWCBOMSJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3449311
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8754868
• LogD (pH = 7.4): -0.8666156
• Log P: -0.8544581
• 摩尔折射率: 98.1247 cm^3
• 极化性: 39.546616 Å^3
• 极化表面积: 82.89 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: 2
• Log P: 0.81
• LOG S: -4.56
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6