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

• ChemBase编号: 504751
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)O)CN1CCC(O)CCC1
• Canonical SMILES: OC1CCCN(CC1)Cc1cc(ccc1OCC(=O)O)c1ncccn1
• InChI: InChI=1S/C19H23N3O4/c23-16-3-1-9-22(10-6-16)12-15-11-14(19-20-7-2-8-21-19)4-5-17(15)26-13-18(24)25/h2,4-5,7-8,11,16,23H,1,3,6,9-10,12-13H2,(H,24,25)
• InChIKey: LFQBUJITMKGDPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2299688
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4549725
• LogD (pH = 7.4): -1.4815999
• Log P: -1.4545063
• 摩尔折射率: 107.5928 cm^3
• 极化性: 37.994015 Å^3
• 极化表面积: 95.78 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: 7
• 质子供体: 2
• Log P: 0.85
• LOG S: -4.6
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 6