6-(hydroxymethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1,4-oxazepane-4-carboxamide

• ChemBase编号: 849172
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccccc1OCC(=C)C
• InChI: InChI=1S/C17H24N2O4/c1-13(2)11-23-16-6-4-3-5-15(16)18-17(21)19-7-8-22-12-14(9-19)10-20/h3-6,14,20H,1,7-12H2,2H3,(H,18,21)
• InChIKey: XMOFQTRTRFCIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.858765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2868859
• LogD (pH = 7.4): 1.2868717
• Log P: 1.286886
• 摩尔折射率: 89.2232 cm^3
• 极化性: 33.952446 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.47
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5