N,N-dimethyl-3-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 533540
• 分子式: C14H14N4O4
• 平均质量: 302.28536
• 单一同位素质量: 302.10150495
• SMILES: c1(nc(no1)CN1C(=O)COc2c1cccc2)C(=O)N(C)C
• Canonical SMILES: O=C1COc2c(N1Cc1noc(n1)C(=O)N(C)C)cccc2
• InChI: InChI=1S/C14H14N4O4/c1-17(2)14(20)13-15-11(16-22-13)7-18-9-5-3-4-6-10(9)21-8-12(18)19/h3-6H,7-8H2,1-2H3
• InChIKey: ORAWDVNOIBDYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[(3-oxo-2H-1,4-benzoxazin-4-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: N,N-dimethyl-3-[(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3237739
• LogD (pH = 7.4): 0.3237739
• Log P: 0.3237739
• 摩尔折射率: 77.0294 cm^3
• 极化性: 28.375257 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.8
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3