2-(dimethyl-1,2-oxazol-4-yl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 690462
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(C2N(C(=O)Nc3cc4N(C(=O)COc4cc3)C)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C19H22N4O4/c1-11-18(12(2)27-21-11)14-5-4-8-23(14)19(25)20-13-6-7-16-15(9-13)22(3)17(24)10-26-16/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,20,25)
• InChIKey: JQYQWRIDJZLGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.633381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85567117
• LogD (pH = 7.4): 0.85571074
• Log P: 0.8557115
• 摩尔折射率: 100.2811 cm^3
• 极化性: 36.982838 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.76
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2