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

• ChemBase编号: 859870
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)CN1c2c(OCC1=O)ccc(c2)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)CN1C(=O)COc2c1cc(C)cc2)C)CC
• InChI: InChI=1S/C20H26N4O3/c1-5-15(6-2)24-18(10-14(4)22-24)21-19(25)11-23-16-9-13(3)7-8-17(16)27-12-20(23)26/h7-10,15H,5-6,11-12H2,1-4H3,(H,21,25)
• InChIKey: NZHKSIPEYVIBDL-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]-2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(6-methyl-3-oxo-2H-1,4-benzoxazin-4-yl)acetamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.084851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5107486
• LogD (pH = 7.4): 2.5113194
• Log P: 2.5113356
• 摩尔折射率: 114.3077 cm^3
• 极化性: 39.11073 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 3.48
• LOG S: -4.87
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6