N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 317563
• 分子式: C24H21N3O2
• 平均质量: 383.44244
• 单一同位素质量: 383.16337693
• SMILES: c12c(OC(C2)CNC(=O)c2cc3[nH]ccc3cc2)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)c1ccc2c(c1)CC(O2)CNC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C24H21N3O2/c1-15-2-6-21(26-13-15)17-5-7-23-19(10-17)11-20(29-23)14-27-24(28)18-4-3-16-8-9-25-22(16)12-18/h2-10,12-13,20,25H,11,14H2,1H3,(H,27,28)
• InChIKey: XFMIJIFULPLHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-indole-6-carboxamide
• 别名: N-{[5-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.71559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.121039
• LogD (pH = 7.4): 4.2174625
• Log P: 4.218854
• 摩尔折射率: 112.3001 cm^3
• 极化性: 45.309036 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.29
• LOG S: -6.91
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4