4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide

• ChemBase编号: 841667
• 分子式: C13H11NO3S
• 平均质量: 261.29634
• 单一同位素质量: 261.04596422
• SMILES: c1(cc(cs1)c1cc2c(OCCO2)cc1)C(=O)N
• Canonical SMILES: NC(=O)c1scc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H11NO3S/c14-13(15)12-6-9(7-18-12)8-1-2-10-11(5-8)17-4-3-16-10/h1-2,5-7H,3-4H2,(H2,14,15)
• InChIKey: SHXIFBCJUPTGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.801262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8971254
• LogD (pH = 7.4): 1.8971255
• Log P: 1.8971254
• 摩尔折射率: 68.1199 cm^3
• 极化性: 27.086323 Å^3
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.55
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 2