1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-methylazepan-4-ol

• ChemBase编号: 850756
• 分子式: C15H21F2NO2
• 平均质量: 285.3295464
• 单一同位素质量: 285.15403536
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC(O)(CCC1)C
• Canonical SMILES: COc1ccc(c(c1CN1CCCC(CC1)(C)O)F)F
• InChI: InChI=1S/C15H21F2NO2/c1-15(19)6-3-8-18(9-7-15)10-11-13(20-2)5-4-12(16)14(11)17/h4-5,19H,3,6-10H2,1-2H3
• InChIKey: OEGFGWLRVIVWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-methylazepan-4-ol
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-methylazepan-4-ol
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-4-methylazepan-4-ol

理论计算性质

JChem

• Acid pKa: 15.017535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31900975
• LogD (pH = 7.4): 1.8852196
• Log P: 2.158374
• 摩尔折射率: 74.5038 cm^3
• 极化性: 28.363462 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -1.96
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3