ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(oxolan-3-ylmethyl)amine

• ChemBase编号: 560365
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: n1c(noc1CC(C)C)CN(CC1COCC1)CC
• Canonical SMILES: CCN(Cc1noc(n1)CC(C)C)CC1COCC1
• InChI: InChI=1S/C14H25N3O2/c1-4-17(8-12-5-6-18-10-12)9-13-15-14(19-16-13)7-11(2)3/h11-12H,4-10H2,1-3H3
• InChIKey: GCFOYJARZUDHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(oxolan-3-ylmethyl)amine
• IUPAC传统名: ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(oxolan-3-ylmethyl)amine
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(tetrahydrofuran-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6781745
• LogD (pH = 7.4): 1.9777366
• Log P: 2.0985198
• 摩尔折射率: 76.287 cm^3
• 极化性: 28.954342 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.34
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7