N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(furan-2-yl)-2-oxoacetamide

• ChemBase编号: 487423
• 分子式: C13H14N2O3S
• 平均质量: 278.32686
• 单一同位素质量: 278.07251332
• SMILES: n1c(c(sc1C)CNC(=O)C(=O)c1occc1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C(=O)c1ccco1)C
• InChI: InChI=1S/C13H14N2O3S/c1-3-9-11(19-8(2)15-9)7-14-13(17)12(16)10-5-4-6-18-10/h4-6H,3,7H2,1-2H3,(H,14,17)
• InChIKey: XHBRFIPIINLRAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(furan-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(furan-2-yl)-2-oxoacetamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(2-furyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.26934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4367768
• LogD (pH = 7.4): 1.4380745
• Log P: 1.4381436
• 摩尔折射率: 70.6297 cm^3
• 极化性: 26.804066 Å^3
• 极化表面积: 72.2 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: 1
• Log P: 1.08
• LOG S: -2.15
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5