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

• ChemBase编号: 696621
• 分子式: C20H18N2O2S
• 平均质量: 350.43412
• 单一同位素质量: 350.10889883
• SMILES: c12c(c3ncccc3)cccc2CC(O1)CNC(=O)c1c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)NCC1Cc2c(O1)c(ccc2)c1ccccn1
• InChI: InChI=1S/C20H18N2O2S/c1-13-8-10-25-19(13)20(23)22-12-15-11-14-5-4-6-16(18(14)24-15)17-7-2-3-9-21-17/h2-10,15H,11-12H2,1H3,(H,22,23)
• InChIKey: XSZCUTFWWQLXGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0268974
• LogD (pH = 7.4): 4.0328965
• Log P: 4.0329733
• 摩尔折射率: 98.1035 cm^3
• 极化性: 38.70194 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: 3.61
• LOG S: -5.69
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4