2-(furan-2-yl)-N-methyl-2-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 863962
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: C(=O)(C(=O)N(Cc1nc(sc1)C(C)C)C)c1occc1
• Canonical SMILES: CN(C(=O)C(=O)c1ccco1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C14H16N2O3S/c1-9(2)13-15-10(8-20-13)7-16(3)14(18)12(17)11-5-4-6-19-11/h4-6,8-9H,7H2,1-3H3
• InChIKey: MQYPRYMYMDAIBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-methyl-2-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(furan-2-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-oxoacetamide
• 别名: 2-(2-furyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0218742
• LogD (pH = 7.4): 2.0224607
• Log P: 2.0224683
• 摩尔折射率: 75.2031 cm^3
• 极化性: 28.709047 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.13
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5