4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-oxazepan-5-one

• ChemBase编号: 517217
• 分子式: C13H15F2NO2
• 平均质量: 255.2605064
• 单一同位素质量: 255.10708517
• SMILES: c1(CN2C(=O)CCOCC2)c(c(ccc1F)C)F
• Canonical SMILES: O=C1CCOCCN1Cc1c(F)ccc(c1F)C
• InChI: InChI=1S/C13H15F2NO2/c1-9-2-3-11(14)10(13(9)15)8-16-5-7-18-6-4-12(16)17/h2-3H,4-8H2,1H3
• InChIKey: JCMFMFAXPAMPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-oxazepan-5-one
• IUPAC传统名: 4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-oxazepan-5-one
• 别名: 4-(2,6-difluoro-3-methylbenzyl)-1,4-oxazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8317285
• LogD (pH = 7.4): 1.8317285
• Log P: 1.8317285
• 摩尔折射率: 63.5297 cm^3
• 极化性: 23.758127 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.53
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2