1-{[2-(difluoromethoxy)phenyl]methyl}-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 592370
• 分子式: C15H21F2NO3
• 平均质量: 301.3289464
• 单一同位素质量: 301.14894998
• SMILES: c1(c(OC(F)F)cccc1)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C15H21F2NO3/c16-14(17)21-13-5-2-1-4-12(13)10-18-8-3-6-15(20,11-19)7-9-18/h1-2,4-5,14,19-20H,3,6-11H2
• InChIKey: OKTLZNCSPLQSDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(difluoromethoxy)phenyl]methyl}-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-{[2-(difluoromethoxy)phenyl]methyl}-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[2-(difluoromethoxy)benzyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.836431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5031617
• LogD (pH = 7.4): 1.222539
• Log P: 1.7528186
• 摩尔折射率: 75.6236 cm^3
• 极化性: 29.102846 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -0.98
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5