N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide

• ChemBase编号: 630114
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(CC(=O)N(CCc2cn(nc2)C)C)C(=O)COc2c1cccc2
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C17H20N4O3/c1-19(8-7-13-9-18-20(2)10-13)16(22)11-21-14-5-3-4-6-15(14)24-12-17(21)23/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: RGQGSOQTZTXZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(3-oxo-2H-1,4-benzoxazin-4-yl)acetamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.308622
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17796525
• LogD (pH = 7.4): 0.17806593
• Log P: 0.17806722
• 摩尔折射率: 99.9122 cm^3
• 极化性: 33.76581 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.17
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5