2-(2,3-dimethylphenoxy)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethan-1-one

• ChemBase编号: 459168
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(C(=O)COc2c(c(ccc2)C)C)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C17H25NO4/c1-13-5-3-6-15(14(13)2)22-11-16(20)18-9-4-7-17(21,12-19)8-10-18/h3,5-6,19,21H,4,7-12H2,1-2H3
• InChIKey: RMDXTETZZXDSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenoxy)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dimethylphenoxy)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
• 别名: 1-[(2,3-dimethylphenoxy)acetyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0298991
• LogD (pH = 7.4): 1.029899
• Log P: 1.0298991
• 摩尔折射率: 84.8546 cm^3
• 极化性: 32.841503 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4