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

• ChemBase编号: 466353
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C13H18N4O4/c1-8(2)10-6-9(16-20-10)13(18)14-5-4-12-15-11(7-19-3)17-21-12/h6,8H,4-5,7H2,1-3H3,(H,14,18)
• InChIKey: ZOCMPMNIERBYLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.397314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0532881
• LogD (pH = 7.4): 1.0532842
• Log P: 1.0532881
• 摩尔折射率: 75.5813 cm^3
• 极化性: 27.539112 Å^3
• 极化表面积: 103.28 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: 1
• Log P: -0.24
• LOG S: -2.45
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7