{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 758011
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1nccs1)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN(Cc1nccs1)C
• InChI: InChI=1S/C18H21N3O2S/c1-12-9-14(5-6-16(12)22-4)18-20-15(13(2)23-18)10-21(3)11-17-19-7-8-24-17/h5-9H,10-11H2,1-4H3
• InChIKey: PRUVUWHMDBROJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5826004
• LogD (pH = 7.4): 2.966576
• Log P: 2.97452
• 摩尔折射率: 105.6916 cm^3
• 极化性: 37.044632 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.21
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5