2-(2,3-dihydro-1H-inden-1-yl)-1-(1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 507362
• 分子式: C16H21NO2
• 平均质量: 259.34344
• 单一同位素质量: 259.15722892
• SMILES: C(=O)(N1CCCOCC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCOCCC1)CC1CCc2c1cccc2
• InChI: InChI=1S/C16H21NO2/c18-16(17-8-3-10-19-11-9-17)12-14-7-6-13-4-1-2-5-15(13)14/h1-2,4-5,14H,3,6-12H2
• InChIKey: RUFUTHBGYIVSDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-(1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-(1,4-oxazepan-4-yl)ethanone
• 别名: 4-(2,3-dihydro-1H-inden-1-ylacetyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8741459
• LogD (pH = 7.4): 1.8741461
• Log P: 1.8741461
• 摩尔折射率: 75.3097 cm^3
• 极化性: 29.105785 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: 2.51
• LOG S: -3.24
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2