{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(furan-2-ylmethyl)(prop-2-yn-1-yl)amine

• ChemBase编号: 748174
• 分子式: C19H17ClN2O2
• 平均质量: 340.80348
• 单一同位素质量: 340.09785547
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#C)c1c(Cl)cccc1
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1ccccc1Cl)Cc1ccco1
• InChI: InChI=1S/C19H17ClN2O2/c1-3-10-22(12-15-7-6-11-23-15)13-18-14(2)24-19(21-18)16-8-4-5-9-17(16)20/h1,4-9,11H,10,12-13H2,2H3
• InChIKey: CUAGPPJDDVLXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(furan-2-ylmethyl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(furan-2-ylmethyl)prop-2-yn-1-ylamine
• 别名: N-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(2-furylmethyl)-2-propyn-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1853514
• LogD (pH = 7.4): 3.7634664
• Log P: 3.7791848
• 摩尔折射率: 104.4277 cm^3
• 极化性: 36.319637 Å^3
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.6
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 7