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

• ChemBase编号: 345571
• 分子式: C20H17ClN4OS
• 平均质量: 396.89318
• 单一同位素质量: 396.08115986
• SMILES: n1c(noc1CN(Cc1nc(sc1)c1ccccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1csc(n1)c1ccccc1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H17ClN4OS/c1-25(11-17-13-27-20(22-17)14-6-3-2-4-7-14)12-18-23-19(24-26-18)15-8-5-9-16(21)10-15/h2-10,13H,11-12H2,1H3
• InChIKey: JXKQMXUVQGRAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(2-phenyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(2-phenyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-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): 4.9838734
• LogD (pH = 7.4): 5.3253303
• Log P: 5.3320007
• 摩尔折射率: 129.1601 cm^3
• 极化性: 42.269363 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.48
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6