2-methyl-4-[4-(1,4-oxazepan-4-ylmethyl)phenyl]butan-2-ol

• ChemBase编号: 321298
• 分子式: C17H27NO2
• 平均质量: 277.40178
• 单一同位素质量: 277.20417911
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCCOCC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCOCCC1)(O)C
• InChI: InChI=1S/C17H27NO2/c1-17(2,19)9-8-15-4-6-16(7-5-15)14-18-10-3-12-20-13-11-18/h4-7,19H,3,8-14H2,1-2H3
• InChIKey: QURVDKQEBOUUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(1,4-oxazepan-4-ylmethyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-(1,4-oxazepan-4-ylmethyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-(1,4-oxazepan-4-ylmethyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5076844
• LogD (pH = 7.4): 1.2313069
• Log P: 2.4191337
• 摩尔折射率: 83.7695 cm^3
• 极化性: 32.6231 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 2.78
• LOG S: -2.59
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5