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

• ChemBase编号: 836870
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(Cc1nc(oc1C)c1ccc(c(c1)OC)OC)Cc1ccco1
• InChI: InChI=1S/C22H24N2O4/c1-5-6-11-24(14-18-8-7-12-27-18)15-19-16(2)28-22(23-19)17-9-10-20(25-3)21(13-17)26-4/h7-10,12-13H,11,14-15H2,1-4H3
• InChIKey: PSXSAFJYZXBWDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0607953
• LogD (pH = 7.4): 3.6784296
• Log P: 3.6962278
• 摩尔折射率: 118.0501 cm^3
• 极化性: 41.314423 Å^3
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.33
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 7