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

• ChemBase编号: 513806
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#C)c1c(c(OC)ccc1)OC
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1cccc(c1OC)OC)Cc1ccco1
• InChI: InChI=1S/C21H22N2O4/c1-5-11-23(13-16-8-7-12-26-16)14-18-15(2)27-21(22-18)17-9-6-10-19(24-3)20(17)25-4/h1,6-10,12H,11,13-14H2,2-4H3
• InChIKey: XCJYYKOVXICNLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(furan-2-ylmethyl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(furan-2-ylmethyl)prop-2-yn-1-ylamine
• 别名: N-{[2-(2,3-dimethoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2699244
• LogD (pH = 7.4): 2.8442674
• Log P: 2.8597977
• 摩尔折射率: 112.5493 cm^3
• 极化性: 39.480865 Å^3
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.88
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 7