N-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase编号: 521850
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1c(oc(c1CN(C1CCCCC1)CC#C)C)c1oc(cc1)C
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C19H24N2O2/c1-4-12-21(16-8-6-5-7-9-16)13-17-15(3)23-19(20-17)18-11-10-14(2)22-18/h1,10-11,16H,5-9,12-13H2,2-3H3
• InChIKey: IRKUKWCOFNADLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}-N-2-propyn-1-ylcyclohexanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2387443
• LogD (pH = 7.4): 2.9525287
• Log P: 3.449499
• 摩尔折射率: 101.1742 cm^3
• 极化性: 35.10546 Å^3
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.84
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 6