3-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy}pyridin-2-amine

• ChemBase编号: 468412
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: c1(nc(c(o1)C)COc1c(nccc1)N)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1COc1cccnc1N)c1sccc1C
• InChI: InChI=1S/C15H15N3O2S/c1-9-5-7-21-13(9)15-18-11(10(2)20-15)8-19-12-4-3-6-17-14(12)16/h3-7H,8H2,1-2H3,(H2,16,17)
• InChIKey: FHIBQXSZQCRKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy}pyridin-2-amine
• IUPAC传统名: 3-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy}pyridin-2-amine
• 别名: 3-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methoxy}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6880964
• LogD (pH = 7.4): 2.5733676
• Log P: 2.626171
• 摩尔折射率: 92.3604 cm^3
• 极化性: 31.146101 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.41
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4