4-(hydroxymethyl)-1-[4-(4-hydroxyphenyl)benzoyl]azepan-4-ol

• ChemBase编号: 752136
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)c1ccc(c2ccc(cc2)O)cc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C20H23NO4/c22-14-20(25)10-1-12-21(13-11-20)19(24)17-4-2-15(3-5-17)16-6-8-18(23)9-7-16/h2-9,22-23,25H,1,10-14H2
• InChIKey: WXUKBRUHRVEMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[4-(4-hydroxyphenyl)benzoyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[4-(4-hydroxyphenyl)benzoyl]azepan-4-ol
• 别名: 1-[(4'-hydroxy-4-biphenylyl)carbonyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 9.834545
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6839671
• LogD (pH = 7.4): 1.6824028
• Log P: 1.6839873
• 摩尔折射率: 96.5977 cm^3
• 极化性: 38.10452 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.35
• LOG S: -1.41
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 3