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

• ChemBase编号: 391810
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1ccc2c(c1)OCC(=O)N2)C)CC
• InChI: InChI=1S/C18H22N4O3/c1-4-13(5-2)22-16(8-11(3)21-22)20-18(24)12-6-7-14-15(9-12)25-10-17(23)19-14/h6-9,13H,4-5,10H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: VUFIVNKXIOMVDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.323578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3128772
• LogD (pH = 7.4): 2.3133914
• Log P: 2.3134477
• 摩尔折射率: 107.3222 cm^3
• 极化性: 35.490284 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 2.31
• LOG S: -3.67
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5