4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1,4-oxazepane

• ChemBase编号: 855857
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N1CCCOCC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCOCCC1
• InChI: InChI=1S/C16H21NO3/c1-13(2)12-20-15-7-4-3-6-14(15)16(18)17-8-5-10-19-11-9-17/h3-4,6-7H,1,5,8-12H2,2H3
• InChIKey: NYZZRMIVMWPVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1,4-oxazepane
• IUPAC传统名: 4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1,4-oxazepane
• 别名: 4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9296373
• LogD (pH = 7.4): 1.9296373
• Log P: 1.9296373
• 摩尔折射率: 78.7776 cm^3
• 极化性: 30.132977 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.95
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4