N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-methyl-5-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 226026
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: c1(c(sc(n1)C)C(C)C)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1nc(sc1C(C)C)C
• InChI: InChI=1S/C21H28N2O3S/c1-14(2)19-18(23-15(3)27-19)20(24)22-13-21(9-11-26-12-10-21)16-5-7-17(25-4)8-6-16/h5-8,14H,9-13H2,1-4H3,(H,22,24)
• InChIKey: OYJKGBWAARAMAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-methyl-5-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

登记号

• PubChem SID: 164281936
• PubChem CID: 71692013

理论计算性质

• Acid pKa: 15.060105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3686283
• LogD (pH = 7.4): 3.3686388
• Log P: 3.368639
• 摩尔折射率: 107.6119 cm^3
• 极化性: 41.29071 Å^3
• 极化表面积: 60.45 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