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

• ChemBase编号: 737463
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#CC)c1cc(c(cc1C)OC)C
• Canonical SMILES: CC#CCN(Cc1nc(oc1C)c1cc(C)c(cc1C)OC)Cc1ccco1
• InChI: InChI=1S/C23H26N2O3/c1-6-7-10-25(14-19-9-8-11-27-19)15-21-18(4)28-23(24-21)20-12-17(3)22(26-5)13-16(20)2/h8-9,11-13H,10,14-15H2,1-5H3
• InChIKey: LYPYCCIRVMUUHJ-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-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: but-2-yn-1-yl(furan-2-ylmethyl){[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine
• 别名: 2-butyn-1-yl(2-furylmethyl){[2-(4-methoxy-2,5-dimethylphenyl)-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): 4.243058
• LogD (pH = 7.4): 4.862826
• Log P: 4.880742
• 摩尔折射率: 121.6693 cm^3
• 极化性: 42.324123 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: 4.76
• LOG S: -4.63
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 7