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

• ChemBase编号: 374779
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#CC)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1ccco1)CC#CC
• InChI: InChI=1S/C22H24N2O3/c1-4-6-13-24(15-18-10-9-14-26-18)16-20-17(3)27-22(23-20)19-11-7-8-12-21(19)25-5-2/h7-12,14H,5,13,15-16H2,1-3H3
• InChIKey: HTYCVZLRQNNGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (but-2-yn-1-yl)({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(furan-2-ylmethyl)amine
• IUPAC传统名: but-2-yn-1-yl({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(furan-2-ylmethyl)amine
• 别名: 2-butyn-1-yl{[2-(2-ethoxyphenyl)-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): 3.5864184
• LogD (pH = 7.4): 4.193485
• Log P: 4.210707
• 摩尔折射率: 116.3355 cm^3
• 极化性: 40.643177 Å^3
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.0
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 7