2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 419716
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: C1(=O)Nc2c(C1CC(=O)NCC1Oc3c(c4ncccc4C)cccc3C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2CC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C26H25N3O4/c1-15-5-4-10-27-24(15)20-7-3-6-16-11-18(33-25(16)20)14-28-23(30)13-21-19-9-8-17(32-2)12-22(19)29-26(21)31/h3-10,12,18,21H,11,13-14H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: GGKVVBUBRXIYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(6-methoxy-2-oxo-1,3-dihydroindol-3-yl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.631725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.05255
• LogD (pH = 7.4): 3.070716
• Log P: 3.0709553
• 摩尔折射率: 124.7884 cm^3
• 极化性: 48.764503 Å^3
• 极化表面积: 89.55 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: 2
• Log P: 3.13
• LOG S: -5.93
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 5