4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholine

• ChemBase编号: 547974
• 分子式: C14H23N7O3
• 平均质量: 337.37752
• 单一同位素质量: 337.18623763
• SMILES: c1(nn(nn1)CCOC)C1CN(c2oc(nn2)C(C)(C)C)CCO1
• Canonical SMILES: COCCn1nnc(n1)C1OCCN(C1)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C14H23N7O3/c1-14(2,3)12-16-17-13(24-12)20-5-8-23-10(9-20)11-15-19-21(18-11)6-7-22-4/h10H,5-9H2,1-4H3
• InChIKey: ZMHOGVCRSKWTPX-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-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholine
• IUPAC传统名: 4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine
• 别名: 4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-(2-methoxyethyl)-2H-tetrazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.584373
• LogD (pH = 7.4): 1.5843732
• Log P: 1.5843732
• 摩尔折射率: 100.1823 cm^3
• 极化性: 32.15512 Å^3
• 极化表面积: 104.22 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: -0.78
• LOG S: -2.61
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 6