6-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 715187
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C17H24N2O3/c20-11-13-10-19(8-9-22-12-13)17(21)18-16-7-3-5-14-4-1-2-6-15(14)16/h3,5,7,13,20H,1-2,4,6,8-12H2,(H,18,21)
• InChIKey: QZEQHYHWVXSMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.494997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9222003
• LogD (pH = 7.4): 1.9222001
• Log P: 1.9222003
• 摩尔折射率: 86.7975 cm^3
• 极化性: 32.62603 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.72
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2