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

• ChemBase编号: 503834
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(cc([nH]1)CN(C(=O)Cc1cc2NC(=O)COc2cc1)C)C(C)(C)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H24N4O3/c1-19(2,3)16-9-13(21-22-16)10-23(4)18(25)8-12-5-6-15-14(7-12)20-17(24)11-26-15/h5-7,9H,8,10-11H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: OZGBPZKXKKAPMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.59333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.911774
• LogD (pH = 7.4): 1.9123031
• Log P: 1.9123366
• 摩尔折射率: 100.2197 cm^3
• 极化性: 37.4322 Å^3
• 极化表面积: 87.32 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: 0.82
• LOG S: -2.5
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5