4-{3-[2-(hydroxymethyl)azepane-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 455169
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C(=O)(N1C(CO)CCCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCC1CCCCCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO3/c1-19(2,23)11-10-15-7-6-8-16(13-15)18(22)20-12-5-3-4-9-17(20)14-21/h6-8,13,17,21,23H,3-5,9-12,14H2,1-2H3
• InChIKey: KOSCTJVHPCWBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(hydroxymethyl)azepane-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[2-(hydroxymethyl)azepane-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[2-(hydroxymethyl)-1-azepanyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 14.914543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5988696
• LogD (pH = 7.4): 2.5988698
• Log P: 2.5988698
• 摩尔折射率: 92.8642 cm^3
• 极化性: 35.689026 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: 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