5-acetyl-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 416466
• 分子式: C21H18N2O3S
• 平均质量: 378.44422
• 单一同位素质量: 378.10381345
• SMILES: s1c(C(=O)NCC2Oc3c(c4cnccc4)cccc3C2)ccc1C(=O)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C21H18N2O3S/c1-13(24)18-7-8-19(27-18)21(25)23-12-16-10-14-4-2-6-17(20(14)26-16)15-5-3-9-22-11-15/h2-9,11,16H,10,12H2,1H3,(H,23,25)
• InChIKey: FLIZVSYJACTFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• 别名: 5-acetyl-N-{[7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.252246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7799926
• LogD (pH = 7.4): 2.8232012
• Log P: 2.8237886
• 摩尔折射率: 103.6212 cm^3
• 极化性: 40.692482 Å^3
• 极化表面积: 68.29 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: 3.03
• LOG S: -5.71
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5