N-(2-methylphenyl)-5-[({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 625417
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(ncc(s1)CNCc1cc(no1)c1ncccc1)Nc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Nc1ncc(s1)CNCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H19N5OS/c1-14-6-2-3-7-17(14)24-20-23-13-16(27-20)12-21-11-15-10-19(25-26-15)18-8-4-5-9-22-18/h2-10,13,21H,11-12H2,1H3,(H,23,24)
• InChIKey: JBJMPTHTMJNNHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-5-[({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-(2-methylphenyl)-5-[({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine
• 别名: N-(2-methylphenyl)-5-({[(3-pyridin-2-ylisoxazol-5-yl)methyl]amino}methyl)-1,3-thiazol-2-amine

理论计算性质

Provided by Chembridge

• LOG S: -3.51
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 3.0

JChem

• 摩尔折射率: 105.4666 cm^3
• 极化性: 41.440235 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.558921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.751594
• LogD (pH = 7.4): 4.0493298
• Log P: 4.170697