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

• ChemBase编号: 735311
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(C(=O)N(Cc2nc(no2)C)CC)cc(no1)CC(C)C
• Canonical SMILES: CCN(C(=O)c1onc(c1)CC(C)C)Cc1onc(n1)C
• InChI: InChI=1S/C14H20N4O3/c1-5-18(8-13-15-10(4)16-21-13)14(19)12-7-11(17-20-12)6-9(2)3/h7,9H,5-6,8H2,1-4H3
• InChIKey: GRVDGLLPZLIKQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7131953
• LogD (pH = 7.4): 1.713196
• Log P: 1.713196
• 摩尔折射率: 78.546 cm^3
• 极化性: 28.536764 Å^3
• 极化表面积: 85.26 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: 1.17
• LOG S: -2.33
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6