4-[(3,4,5-trifluorophenyl)methyl]-1,4-oxazepan-5-one

• ChemBase编号: 456733
• 分子式: C12H12F3NO2
• 平均质量: 259.2243896
• 单一同位素质量: 259.08201329
• SMILES: N1(C(=O)CCOCC1)Cc1cc(c(c(c1)F)F)F
• Canonical SMILES: O=C1CCOCCN1Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C12H12F3NO2/c13-9-5-8(6-10(14)12(9)15)7-16-2-4-18-3-1-11(16)17/h5-6H,1-4,7H2
• InChIKey: VTEFYNKKLFETOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4,5-trifluorophenyl)methyl]-1,4-oxazepan-5-one
• IUPAC传统名: 4-[(3,4,5-trifluorophenyl)methyl]-1,4-oxazepan-5-one
• 别名: 4-(3,4,5-trifluorobenzyl)-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): 1.461009
• LogD (pH = 7.4): 1.461009
• Log P: 1.461009
• 摩尔折射率: 58.7049 cm^3
• 极化性: 21.833607 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: 1.13
• LOG S: -2.06
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2