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

• ChemBase编号: 477454
• 分子式: C11H19N3O2
• 平均质量: 225.28746
• 单一同位素质量: 225.14772686
• SMILES: n1c(noc1CN(C(C)C)C)C1COCC1
• Canonical SMILES: CN(C(C)C)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C11H19N3O2/c1-8(2)14(3)6-10-12-11(13-16-10)9-4-5-15-7-9/h8-9H,4-7H2,1-3H3
• InChIKey: YLRKMGOLMVOLLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42275444
• LogD (pH = 7.4): 1.0143185
• Log P: 1.1942343
• 摩尔折射率: 62.3313 cm^3
• 极化性: 23.447798 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -0.19
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4