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

• ChemBase编号: 857011
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#CC)c1cscc1
• Canonical SMILES: CC#CCN(Cc1nc(oc1C)c1ccsc1)Cc1ccco1
• InChI: InChI=1S/C18H18N2O2S/c1-3-4-8-20(11-16-6-5-9-21-16)12-17-14(2)22-18(19-17)15-7-10-23-13-15/h5-7,9-10,13H,8,11-12H2,1-2H3
• InChIKey: VMTDDYQGTRHJRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1629763
• LogD (pH = 7.4): 3.7745464
• Log P: 3.7920122
• 摩尔折射率: 102.2295 cm^3
• 极化性: 34.947197 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: 3.96
• LOG S: -3.72
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 7