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

• ChemBase编号: 469725
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)c1ccc(c2ccc(cc2)CCC)cc1
• Canonical SMILES: CCCc1ccc(cc1)c1ccc(cc1)C(=O)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C23H29NO3/c1-2-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22(26)24-15-3-13-23(27,17-25)14-16-24/h5-12,25,27H,2-4,13-17H2,1H3
• InChIKey: MJDFWNLUAABMHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3901112
• LogD (pH = 7.4): 3.3901112
• Log P: 3.3901112
• 摩尔折射率: 108.86 cm^3
• 极化性: 42.97167 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.14
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5