4-{4-[2-(hydroxymethyl)azepane-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 510437
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(CO)CCCCC1
• Canonical SMILES: OCC1CCCCCN1C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO3/c1-19(2,23)12-11-15-7-9-16(10-8-15)18(22)20-13-5-3-4-6-17(20)14-21/h7-10,17,21,23H,3-6,11-14H2,1-2H3
• InChIKey: SVJGUBBTBFTGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(hydroxymethyl)azepane-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[2-(hydroxymethyl)azepane-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(4-{[2-(hydroxymethyl)-1-azepanyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.32
• LOG S: -2.66
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.5988698
• LogD (pH = 7.4): 2.5988698
• Log P: 2.5988698
• 摩尔折射率: 92.8642 cm^3
• 极化性: 35.68899 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
• Acid pKa: 14.914544
• 质子受体: 3
• 质子供体: 2