methyl[(2-methyl-1,3-oxazol-4-yl)methyl]{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 551510
• 分子式: C14H15N3OS2
• 平均质量: 305.4184
• 单一同位素质量: 305.06565412
• SMILES: n1c(scc1CN(Cc1nc(oc1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1coc(n1)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C14H15N3OS2/c1-10-15-11(8-18-10)6-17(2)7-12-9-20-14(16-12)13-4-3-5-19-13/h3-5,8-9H,6-7H2,1-2H3
• InChIKey: MXEZWWARQDFXNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1031241
• LogD (pH = 7.4): 2.3240387
• Log P: 2.3277266
• 摩尔折射率: 90.5189 cm^3
• 极化性: 31.453568 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.49
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5