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

• ChemBase编号: 227382
• 分子式: C20H25BrN2O3S
• 平均质量: 453.3931
• 单一同位素质量: 452.07692567
• SMILES: c1(c(sc(n1)Br)C(C)C)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1nc(sc1C(C)C)Br
• InChI: InChI=1S/C20H25BrN2O3S/c1-13(2)17-16(23-19(21)27-17)18(24)22-12-20(8-10-26-11-9-20)14-4-6-15(25-3)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,22,24)
• InChIKey: KSVCVFYMZKTCNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283292
• PubChem CID: 71754512

理论计算性质

• Acid pKa: 14.439589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3096414
• LogD (pH = 7.4): 4.3096414
• Log P: 4.3096414
• 摩尔折射率: 110.796 cm^3
• 极化性: 42.453136 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