6-hydroxy-N-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 828885
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: c12c(c(c(c(c1C)NC(=O)N1CC(O)COCC1)C)C)OCC(=O)N2
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1c(C)c(C)c2c(c1C)NC(=O)CO2
• InChI: InChI=1S/C17H23N3O5/c1-9-10(2)16-15(18-13(22)8-25-16)11(3)14(9)19-17(23)20-4-5-24-7-12(21)6-20/h12,21H,4-8H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: DLKKASWCIDFJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-(5,7,8-trimethyl-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.756602
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.79755944
• LogD (pH = 7.4): 0.7975415
• Log P: 0.7975597
• 摩尔折射率: 94.3188 cm^3
• 极化性: 34.517784 Å^3
• 极化表面积: 100.13 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: 3
• Log P: -0.16
• LOG S: -2.92
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 1