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

• ChemBase编号: 855753
• 分子式: C21H18N2O3S
• 平均质量: 378.44422
• 单一同位素质量: 378.10381345
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCC1Oc2c(cc(cc2)c2cnccc2)C1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCC1Cc2c(O1)ccc(c2)c1cccnc1
• InChI: InChI=1S/C21H18N2O3S/c1-13(24)20-9-17(12-27-20)21(25)23-11-18-8-16-7-14(4-5-19(16)26-18)15-3-2-6-22-10-15/h2-7,9-10,12,18H,8,11H2,1H3,(H,23,25)
• InChIKey: FBJDBPHNRUCGHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.124611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.629393
• LogD (pH = 7.4): 2.6904967
• Log P: 2.6913493
• 摩尔折射率: 103.8371 cm^3
• 极化性: 40.68116 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: -5.68
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5