1-(4-fluoro-2-hydroxybenzoyl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 793235
• 分子式: C14H18FNO4
• 平均质量: 283.2954232
• 单一同位素质量: 283.12198628
• SMILES: c1(C(=O)N2CCC(O)(CO)CCC2)c(cc(cc1)F)O
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc(cc1O)F
• InChI: InChI=1S/C14H18FNO4/c15-10-2-3-11(12(18)8-10)13(19)16-6-1-4-14(20,9-17)5-7-16/h2-3,8,17-18,20H,1,4-7,9H2
• InChIKey: UVJGUQOLYRLJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-2-hydroxybenzoyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(4-fluoro-2-hydroxybenzoyl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(4-fluoro-2-hydroxybenzoyl)-4-(hydroxymethyl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 7.1806555
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8205697
• LogD (pH = 7.4): 0.4108008
• Log P: 0.82946384
• 摩尔折射率: 71.6779 cm^3
• 极化性: 26.95488 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.1
• LOG S: -0.77
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 2