N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 691155
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1cc2c(NC(=O)CO2)cc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1ccc2c(c1)OCC(=O)N2)C)C
• InChI: InChI=1S/C17H20N4O4/c1-9(2)6-14-20-17(25-21-14)10(3)18-16(23)11-4-5-12-13(7-11)24-8-15(22)19-12/h4-5,7,9-10H,6,8H2,1-3H3,(H,18,23)(H,19,22)
• InChIKey: UOMLCJKGYMFXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.364989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9627566
• LogD (pH = 7.4): 1.9627118
• Log P: 1.9627572
• 摩尔折射率: 92.2507 cm^3
• 极化性: 33.758934 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.33
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 5