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

• ChemBase编号: 670995
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c12OC(Cc2cccc1c1cnccc1)CNC(=O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C23H22N2O4/c1-27-17-8-9-20(21(12-17)28-2)23(26)25-14-18-11-15-5-3-7-19(22(15)29-18)16-6-4-10-24-13-16/h3-10,12-13,18H,11,14H2,1-2H3,(H,25,26)
• InChIKey: OOCWWFBQJRCCCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8616815
• LogD (pH = 7.4): 2.9048908
• Log P: 2.9054778
• 摩尔折射率: 109.4708 cm^3
• 极化性: 43.31209 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: -5.27
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4