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

• ChemBase编号: 538251
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#C)c1c(OC)cccc1
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1ccccc1OC)Cc1ccco1
• InChI: InChI=1S/C20H20N2O3/c1-4-11-22(13-16-8-7-12-24-16)14-18-15(2)25-20(21-18)17-9-5-6-10-19(17)23-3/h1,5-10,12H,11,13-14H2,2-3H3
• InChIKey: VKLIOIVDPXIBBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4256158
• LogD (pH = 7.4): 3.0018446
• Log P: 3.017469
• 摩尔折射率: 106.0861 cm^3
• 极化性: 36.958263 Å^3
• 极化表面积: 51.64 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: 0
• Log P: 2.98
• LOG S: -3.07
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 7