N,4-dimethyl-N-[(5-methylfuran-2-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 511147
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C15H20N2O2S/c1-9(2)14-16-11(4)13(20-14)15(18)17(5)8-12-7-6-10(3)19-12/h6-7,9H,8H2,1-5H3
• InChIKey: AVDSFTDNARXQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(5-methylfuran-2-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-[(5-methyl-2-furyl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5446537
• LogD (pH = 7.4): 2.5447078
• Log P: 2.5447085
• 摩尔折射率: 80.3091 cm^3
• 极化性: 30.092257 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.08
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4