N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 569880
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1(c(cc(n1)C)CNC(=O)c1cc2c(NC(=O)CO2)cc1)C
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H16N4O3/c1-9-5-11(19(2)18-9)7-16-15(21)10-3-4-12-13(6-10)22-8-14(20)17-12/h3-6H,7-8H2,1-2H3,(H,16,21)(H,17,20)
• InChIKey: IRPBMYXPWMFKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.366094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.031786297
• LogD (pH = 7.4): 0.03257947
• Log P: 0.03263477
• 摩尔折射率: 92.7852 cm^3
• 极化性: 29.812439 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.5
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 3