[(3,4-dimethoxyphenyl)methyl](methyl){[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 698778
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(Cc1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(ccc1OC)CN(Cc1nc(oc1C)c1ccc(s1)C)C
• InChI: InChI=1S/C20H24N2O3S/c1-13-6-9-19(26-13)20-21-16(14(2)25-20)12-22(3)11-15-7-8-17(23-4)18(10-15)24-5/h6-10H,11-12H2,1-5H3
• InChIKey: FBILCMKKPXFYSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl](methyl){[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl](methyl){[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: (3,4-dimethoxybenzyl)methyl{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4490318
• LogD (pH = 7.4): 3.8379145
• Log P: 3.9944768
• 摩尔折射率: 114.5244 cm^3
• 极化性: 40.457596 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.61
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5