N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase编号: 413639
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)Cc1cc2NC(=O)COc2cc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)Cc1ccc2c(c1)NC(=O)CO2)C)CC
• InChI: InChI=1S/C19H24N4O3/c1-4-14(5-2)23-19(12(3)10-20-23)22-17(24)9-13-6-7-16-15(8-13)21-18(25)11-26-16/h6-8,10,14H,4-5,9,11H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: LZHCGTQRBJUPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.592262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.675602
• LogD (pH = 7.4): 2.675637
• Log P: 2.6756644
• 摩尔折射率: 111.8233 cm^3
• 极化性: 37.35056 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6