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

• ChemBase编号: 688222
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#C)c1c(C)cccc1
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1ccccc1C)Cc1ccco1
• InChI: InChI=1S/C20H20N2O2/c1-4-11-22(13-17-9-7-12-23-17)14-19-16(3)24-20(21-19)18-10-6-5-8-15(18)2/h1,5-10,12H,11,13-14H2,2-3H3
• InChIKey: AFBKRUZTQYYLCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0856035
• LogD (pH = 7.4): 3.6724029
• Log P: 3.6885617
• 摩尔折射率: 104.6641 cm^3
• 极化性: 36.20791 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: 3.71
• LOG S: -3.45
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 7