N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide

• ChemBase编号: 430030
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(CC(=O)N(Cc2nc(no2)CC(C)C)C)C(=O)COc2c1cccc2
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)CN1C(=O)COc2c1cccc2)C)C
• InChI: InChI=1S/C18H22N4O4/c1-12(2)8-15-19-16(26-20-15)9-21(3)17(23)10-22-13-6-4-5-7-14(13)25-11-18(22)24/h4-7,12H,8-11H2,1-3H3
• InChIKey: JJJBDHSRYVRMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide
• IUPAC传统名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(3-oxo-2H-1,4-benzoxazin-4-yl)acetamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.227274
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4691226
• LogD (pH = 7.4): 1.4691226
• Log P: 1.4691226
• 摩尔折射率: 94.5978 cm^3
• 极化性: 35.795662 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.48
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6