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

• ChemBase编号: 540311
• 分子式: C20H17F3N2O2
• 平均质量: 374.3563896
• 单一同位素质量: 374.12421245
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)Cc1ccco1
• InChI: InChI=1S/C20H17F3N2O2/c1-3-9-25(12-17-8-5-10-26-17)13-18-14(2)27-19(24-18)15-6-4-7-16(11-15)20(21,22)23/h1,4-8,10-11H,9,12-13H2,2H3
• InChIKey: IBHNAGZJSFQJJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4514544
• LogD (pH = 7.4): 4.036899
• Log P: 4.0529885
• 摩尔折射率: 105.5966 cm^3
• 极化性: 35.460705 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.66
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 7