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

• ChemBase编号: 547965
• 分子式: C19H16F2N2O2
• 平均质量: 342.3393464
• 单一同位素质量: 342.1179842
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#C)c1c(ccc(c1)F)F
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1cc(F)ccc1F)Cc1ccco1
• InChI: InChI=1S/C19H16F2N2O2/c1-3-8-23(11-15-5-4-9-24-15)12-18-13(2)25-19(22-18)16-10-14(20)6-7-17(16)21/h1,4-7,9-10H,8,11-12H2,2H3
• InChIKey: JQNDGTARORHDSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8761156
• LogD (pH = 7.4): 3.4452698
• Log P: 3.460544
• 摩尔折射率: 100.0557 cm^3
• 极化性: 33.806606 Å^3
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.73
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 7