[(2,2-dimethyloxan-4-yl)methyl](ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 543257
• 分子式: C15H27N3O3
• 平均质量: 297.39318
• 单一同位素质量: 297.20524174
• SMILES: n1c(onc1COC)CN(CC1CC(OCC1)(C)C)CC
• Canonical SMILES: COCc1noc(n1)CN(CC1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C15H27N3O3/c1-5-18(9-12-6-7-20-15(2,3)8-12)10-14-16-13(11-19-4)17-21-14/h12H,5-11H2,1-4H3
• InChIKey: RHLSMUWAOLBOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl](ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl](ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.83472466
• LogD (pH = 7.4): 0.8987689
• Log P: 1.4321668
• 摩尔折射率: 82.7207 cm^3
• 极化性: 31.579866 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.73
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7