{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine

• ChemBase编号: 547298
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: n1c(onc1c1ccncc1)C(NCc1sc(nc1)c1c(C)cccc1)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)NCc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C20H19N5OS/c1-13-5-3-4-6-17(13)20-23-12-16(27-20)11-22-14(2)19-24-18(25-26-19)15-7-9-21-10-8-15/h3-10,12,14,22H,11H2,1-2H3
• InChIKey: CJIGAXNTYAGFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC传统名: {[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• 别名: N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2926228
• LogD (pH = 7.4): 4.130917
• Log P: 4.1648784
• 摩尔折射率: 126.7451 cm^3
• 极化性: 41.276806 Å^3
• 极化表面积: 76.73 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: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.37
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6