2-bromo-N-(2,2-dimethyloxan-4-yl)-5-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 227663
• 分子式: C14H21BrN2O2S
• 平均质量: 361.29774
• 单一同位素质量: 360.05071092
• SMILES: c1(c(sc(n1)Br)C(C)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: Brc1sc(c(n1)C(=O)NC1CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C14H21BrN2O2S/c1-8(2)11-10(17-13(15)20-11)12(18)16-9-5-6-19-14(3,4)7-9/h8-9H,5-7H2,1-4H3,(H,16,18)
• InChIKey: GKFVHHOEGKTFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-(2,2-dimethyloxan-4-yl)-5-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-bromo-N-(2,2-dimethyloxan-4-yl)-5-isopropyl-1,3-thiazole-4-carboxamide

登记号

• PubChem SID: 164283573
• PubChem CID: 71754787

理论计算性质

• Acid pKa: 14.567148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1920588
• LogD (pH = 7.4): 3.1920588
• Log P: 3.1920588
• 摩尔折射率: 84.0787 cm^3
• 极化性: 32.262238 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 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