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

• ChemBase编号: 347093
• 分子式: C20H18N2O2S
• 平均质量: 350.43412
• 单一同位素质量: 350.10889883
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)c1sccc1
• Canonical SMILES: O=C(c1cccs1)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C20H18N2O2S/c1-13-5-3-9-21-18(13)16-7-2-6-14-11-15(24-19(14)16)12-22-20(23)17-8-4-10-25-17/h2-10,15H,11-12H2,1H3,(H,22,23)
• InChIKey: ILFATJIJZDGUCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.123967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0145683
• LogD (pH = 7.4): 4.0327363
• Log P: 4.0329733
• 摩尔折射率: 98.1035 cm^3
• 极化性: 38.70867 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.86
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4