methyl 2-(4-phenyloxane-4-amido)-5-(propan-2-yl)-1,3-thiazole-4-carboxylate

• ChemBase编号: 227343
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: c1(nc(NC(=O)C2(c3ccccc3)CCOCC2)sc1C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1C(C)C)NC(=O)C1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H24N2O4S/c1-13(2)16-15(17(23)25-3)21-19(27-16)22-18(24)20(9-11-26-12-10-20)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,21,22,24)
• InChIKey: HASAUYRJYYDJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-phenyloxane-4-amido)-5-(propan-2-yl)-1,3-thiazole-4-carboxylate
• IUPAC传统名: methyl 5-isopropyl-2-(4-phenyloxane-4-amido)-1,3-thiazole-4-carboxylate

登记号

• PubChem SID: 164283253
• PubChem CID: 71754472

理论计算性质

• Acid pKa: 10.686683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.231596
• LogD (pH = 7.4): 4.2313857
• Log P: 4.231599
• 摩尔折射率: 104.6546 cm^3
• 极化性: 39.84469 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds