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

• ChemBase编号: 494887
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)C(C)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C14H20N4O3/c1-5-12-15-16-13(20-12)8-18(6-2)14(19)10-7-11(9(3)4)21-17-10/h7,9H,5-6,8H2,1-4H3
• InChIKey: RCTNAHUSLRCCRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0681783
• LogD (pH = 7.4): 1.0681783
• Log P: 1.0681783
• 摩尔折射率: 78.8265 cm^3
• 极化性: 28.538857 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: 0.39
• LOG S: -1.67
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6