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

• ChemBase编号: 333959
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1ccc(c(c1OC)C)OC)Cc1ccco1
• InChI: InChI=1S/C22H24N2O4/c1-6-11-24(13-17-8-7-12-27-17)14-19-16(3)28-22(23-19)18-9-10-20(25-4)15(2)21(18)26-5/h1,7-10,12H,11,13-14H2,2-5H3
• InChIKey: QCUNUFGNRPHEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(furan-2-ylmethyl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(furan-2-ylmethyl)prop-2-yn-1-ylamine
• 别名: N-{[2-(2,4-dimethoxy-3-methylphenyl)-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): 2.779105
• LogD (pH = 7.4): 3.357487
• Log P: 3.373219
• 摩尔折射率: 117.5905 cm^3
• 极化性: 41.241623 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: 3.54
• LOG S: -3.44
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 7