N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide

• ChemBase编号: 373240
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)NCCn1nc(cc1)C
• Canonical SMILES: O=C(CN1C(=O)COc2c1cc(C)cc2)NCCn1ccc(n1)C
• InChI: InChI=1S/C17H20N4O3/c1-12-3-4-15-14(9-12)21(17(23)11-24-15)10-16(22)18-6-8-20-7-5-13(2)19-20/h3-5,7,9H,6,8,10-11H2,1-2H3,(H,18,22)
• InChIKey: KMVKLMVKUVROHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide
• IUPAC传统名: 2-(6-methyl-3-oxo-2H-1,4-benzoxazin-4-yl)-N-[2-(3-methylpyrazol-1-yl)ethyl]acetamide
• 别名: 2-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.935644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3867133
• LogD (pH = 7.4): 0.38775593
• Log P: 0.38776925
• 摩尔折射率: 99.3696 cm^3
• 极化性: 33.69236 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.78
• LOG S: -3.11
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5