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

• ChemBase编号: 438999
• 分子式: C24H21N3O2
• 平均质量: 383.44244
• 单一同位素质量: 383.16337693
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C24H21N3O2/c28-23(13-18-14-26-22-7-2-1-5-20(18)22)27-15-19-12-17-4-3-6-21(24(17)29-19)16-8-10-25-11-9-16/h1-11,14,19,26H,12-13,15H2,(H,27,28)
• InChIKey: KJGAPFOZPKMTSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.406241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2473214
• LogD (pH = 7.4): 3.2990363
• Log P: 3.2997477
• 摩尔折射率: 111.6823 cm^3
• 极化性: 45.613556 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -6.06
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5