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

• ChemBase编号: 770176
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)O)CN1CCC(O)(CCC1)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCCC(CC1)(C)O)c1nccnc1
• InChI: InChI=1S/C20H25N3O4/c1-20(26)5-2-9-23(10-6-20)13-16-11-15(17-12-21-7-8-22-17)3-4-18(16)27-14-19(24)25/h3-4,7-8,11-12,26H,2,5-6,9-10,13-14H2,1H3,(H,24,25)
• InChIKey: RARGNYBWXXFKGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2517095
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7836107
• LogD (pH = 7.4): -1.7986983
• Log P: -1.7827075
• 摩尔折射率: 100.606 cm^3
• 极化性: 40.49845 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: 0.54
• LOG S: -4.44
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 6