6-(hydroxymethyl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 358953
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc2c(C(=O)CC2)cc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C16H20N2O4/c19-9-11-8-18(5-6-22-10-11)16(21)17-13-2-3-14-12(7-13)1-4-15(14)20/h2-3,7,11,19H,1,4-6,8-10H2,(H,17,21)
• InChIKey: LRJDSCZAYBBRPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.805779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33325633
• LogD (pH = 7.4): 0.33325472
• Log P: 0.33325636
• 摩尔折射率: 82.983 cm^3
• 极化性: 31.02301 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.86
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2