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

• ChemBase编号: 395698
• 分子式: C12H14N2O3S
• 平均质量: 266.31616
• 单一同位素质量: 266.07251332
• SMILES: c1(oc(cc1)OCC)C(=O)NCc1nc(sc1)C
• Canonical SMILES: CCOc1ccc(o1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C12H14N2O3S/c1-3-16-11-5-4-10(17-11)12(15)13-6-9-7-18-8(2)14-9/h4-5,7H,3,6H2,1-2H3,(H,13,15)
• InChIKey: XBYPUUIZDRTCQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.798209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9830452
• LogD (pH = 7.4): 0.9840264
• Log P: 0.984039
• 摩尔折射率: 66.6286 cm^3
• 极化性: 25.469135 Å^3
• 极化表面积: 64.36 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: 1.4
• LOG S: -2.34
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5