N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 529769
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)C(C)C)Cc1nonc1C
• InChI: InChI=1S/C12H16N4O3/c1-7(2)11-5-9(14-18-11)12(17)16(4)6-10-8(3)13-19-15-10/h5,7H,6H2,1-4H3
• InChIKey: WROGAXQELHUOKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.634851
• LogD (pH = 7.4): 0.634851
• Log P: 0.634851
• 摩尔折射率: 69.1976 cm^3
• 极化性: 24.898369 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.75
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4