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

• ChemBase编号: 597442
• 分子式: C20H18F2N2O2
• 平均质量: 356.3659264
• 单一同位素质量: 356.13363427
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#CC)c1c(ccc(c1)F)F
• Canonical SMILES: CC#CCN(Cc1nc(oc1C)c1cc(F)ccc1F)Cc1ccco1
• InChI: InChI=1S/C20H18F2N2O2/c1-3-4-9-24(12-16-6-5-10-25-16)13-19-14(2)26-20(23-19)17-11-15(21)7-8-18(17)22/h5-8,10-11H,9,12-13H2,1-2H3
• InChIKey: MJRCEYRHHGDASA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 4.2801275
• Log P: 4.296974
• 摩尔折射率: 105.5565 cm^3
• 极化性: 35.638355 Å^3
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6801064

Provided by Chembridge

• Log P: 4.35
• LOG S: -4.38
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0