ethyl 2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-1,3-oxazole-4-carboxylate

• ChemBase编号: 412561
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: n1c(coc1N(CCc1c(ncs1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N(CCc1scnc1C)C
• InChI: InChI=1S/C13H17N3O3S/c1-4-18-12(17)10-7-19-13(15-10)16(3)6-5-11-9(2)14-8-20-11/h7-8H,4-6H2,1-3H3
• InChIKey: AINHTKULHSHCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3878415
• LogD (pH = 7.4): 2.3892846
• Log P: 2.189303
• 摩尔折射率: 76.1332 cm^3
• 极化性: 28.406364 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.5
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7