N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 313547
• 分子式: C17H14N4O4
• 平均质量: 338.31746
• 单一同位素质量: 338.10150495
• SMILES: c12c(non1)ccc(c2)CN(C(=O)c1cc2c(NC(=O)CO2)cc1)C
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C17H14N4O4/c1-21(8-10-2-4-12-14(6-10)20-25-19-12)17(23)11-3-5-13-15(7-11)24-9-16(22)18-13/h2-7H,8-9H2,1H3,(H,18,22)
• InChIKey: WCNOALGXKGZBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.363073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1271015
• LogD (pH = 7.4): 1.1270572
• Log P: 1.1271021
• 摩尔折射率: 90.3863 cm^3
• 极化性: 33.942448 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.55
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 3