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

• ChemBase编号: 462531
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(Cc1nc(oc1C)c1ccc(c(c1)OC)F)Cc1ccco1
• InChI: InChI=1S/C21H21FN2O3/c1-4-5-10-24(13-17-7-6-11-26-17)14-19-15(2)27-21(23-19)16-8-9-18(22)20(12-16)25-3/h6-9,11-12H,10,13-14H2,1-3H3
• InChIKey: IUHSBBJVKKCGBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.362231
• LogD (pH = 7.4): 3.9788582
• Log P: 3.996601
• 摩尔折射率: 111.8033 cm^3
• 极化性: 38.461643 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: 4.09
• LOG S: -3.9
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 7