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

• ChemBase编号: 645843
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C14H20N4O4/c1-9(2)11-7-10(16-21-11)14(19)18(3)8-13-15-12(17-22-13)5-6-20-4/h7,9H,5-6,8H2,1-4H3
• InChIKey: XFJMQATZESRXEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.288875
• LogD (pH = 7.4): 1.288875
• Log P: 1.288875
• 摩尔折射率: 80.478 cm^3
• 极化性: 29.286057 Å^3
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.19
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 7