N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 411017
• 分子式: C23H20N2O3
• 平均质量: 372.4165
• 单一同位素质量: 372.14739251
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)C1Oc2c(C1)cccc2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCC1Oc2c(C1)cccc2c1ccncc1
• InChI: InChI=1S/C23H20N2O3/c26-23(21-13-16-4-1-2-7-20(16)28-21)25-14-18-12-17-5-3-6-19(22(17)27-18)15-8-10-24-11-9-15/h1-11,18,21H,12-14H2,(H,25,26)
• InChIKey: KZDLYHWCSLUSGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.832654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.082968
• LogD (pH = 7.4): 3.1346827
• Log P: 3.1353943
• 摩尔折射率: 104.8909 cm^3
• 极化性: 42.132828 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.33
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4