6-hydroxy-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 366679
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)N1CC(O)COCC1)cc2)C
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C15H19N3O5/c1-17-12-3-2-10(6-13(12)23-9-14(17)20)16-15(21)18-4-5-22-8-11(19)7-18/h2-3,6,11,19H,4-5,7-9H2,1H3,(H,16,21)
• InChIKey: XWZGCUXNEGFPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.084921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.87863845
• LogD (pH = 7.4): -0.8786393
• Log P: -0.87863845
• 摩尔折射率: 82.3111 cm^3
• 极化性: 31.08186 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.25
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 1