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

• ChemBase编号: 825404
• 分子式: C24H22N4O3
• 平均质量: 414.45648
• 单一同位素质量: 414.16919058
• SMILES: c12c(c3nnc(cc3)OC)cccc2CC(O1)CNC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22N4O3/c1-30-23-10-9-21(27-28-23)19-7-4-5-15-11-17(31-24(15)19)14-26-22(29)12-16-13-25-20-8-3-2-6-18(16)20/h2-10,13,17,25H,11-12,14H2,1H3,(H,26,29)
• InChIKey: KNFYWGQVAJTCCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.139614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1426125
• LogD (pH = 7.4): 3.1426144
• Log P: 3.1426144
• 摩尔折射率: 117.9503 cm^3
• 极化性: 47.196983 Å^3
• 极化表面积: 89.13 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: 2.94
• LOG S: -5.87
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5