{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}(4-methoxy-4-methylpentan-2-yl)amine

• ChemBase编号: 741470
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: c1(cc(no1)CNC(CC(OC)(C)C)C)c1occc1
• Canonical SMILES: COC(CC(NCc1noc(c1)c1ccco1)C)(C)C
• InChI: InChI=1S/C15H22N2O3/c1-11(9-15(2,3)18-4)16-10-12-8-14(20-17-12)13-6-5-7-19-13/h5-8,11,16H,9-10H2,1-4H3
• InChIKey: HQNBIVZUEASUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}(4-methoxy-4-methylpentan-2-yl)amine
• IUPAC传统名: {[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}(4-methoxy-4-methylpentan-2-yl)amine
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-4-methoxy-4-methylpentan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99937475
• LogD (pH = 7.4): 0.7014362
• Log P: 1.731796
• 摩尔折射率: 77.0151 cm^3
• 极化性: 31.09168 Å^3
• 极化表面积: 60.43 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: 1
• Log P: 2.34
• LOG S: -2.22
• 极化表面积: 60.43 Å^2
• 可自由旋转的化学键: 7