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

• ChemBase编号: 580093
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(Cc1nc(oc1C)c1ccc(c(c1)C)OC)Cc1ccco1
• InChI: InChI=1S/C22H24N2O3/c1-5-6-11-24(14-19-8-7-12-26-19)15-20-17(3)27-22(23-20)18-9-10-21(25-4)16(2)13-18/h7-10,12-13H,11,14-15H2,1-4H3
• InChIKey: FXMPWMUPKBJXIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7300014
• LogD (pH = 7.4): 4.3494234
• Log P: 4.3673205
• 摩尔折射率: 116.6281 cm^3
• 极化性: 40.55932 Å^3
• 极化表面积: 51.64 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: 5
• 质子供体: 0
• Log P: 4.56
• LOG S: -4.43
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 7