4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

• ChemBase编号: 658776
• 分子式: C15H23N5O4
• 平均质量: 337.37422
• 单一同位素质量: 337.17500424
• SMILES: c1(oc(nn1)C(C)(C)C)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C15H23N5O4/c1-15(2,3)13-17-18-14(23-13)20-5-6-22-10(8-20)7-12-16-11(9-21-4)19-24-12/h10H,5-9H2,1-4H3
• InChIKey: JARASZMRJBVLGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• 别名: 4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7194242
• LogD (pH = 7.4): 1.7194245
• Log P: 1.7194245
• 摩尔折射率: 88.1062 cm^3
• 极化性: 32.20584 Å^3
• 极化表面积: 99.54 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: 8
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.42
• 极化表面积: 99.54 Å^2
• 可自由旋转的化学键: 6