2,5-dimethoxy-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 413963
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c1(C(=O)NCC2Oc3c(c4ccncc4)cccc3C2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccncc1)OC
• InChI: InChI=1S/C23H22N2O4/c1-27-17-6-7-21(28-2)20(13-17)23(26)25-14-18-12-16-4-3-5-19(22(16)29-18)15-8-10-24-11-9-15/h3-11,13,18H,12,14H2,1-2H3,(H,25,26)
• InChIKey: DZLZDXPGUKCNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethoxy-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 2,5-dimethoxy-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2,5-dimethoxy-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.709682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8530514
• LogD (pH = 7.4): 2.9047663
• Log P: 2.9054778
• 摩尔折射率: 109.4708 cm^3
• 极化性: 43.309883 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.39
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4