methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 452542
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: n1c(scc1CN(Cc1nc(no1)CCc1ccccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1csc(n1)c1ccccc1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C22H22N4OS/c1-26(14-19-16-28-22(23-19)18-10-6-3-7-11-18)15-21-24-20(25-27-21)13-12-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
• InChIKey: DZGLFHAOOHGREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9932737
• LogD (pH = 7.4): 5.1484447
• Log P: 5.1508293
• 摩尔折射率: 122.8915 cm^3
• 极化性: 43.249485 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.45
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 8