N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 324133
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CCc2c[nH]c3c2cccc3)cc1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C26H26N4O2/c1-16-13-27-17(2)26(30-16)18-7-9-24-20(11-18)12-21(32-24)15-29-25(31)10-8-19-14-28-23-6-4-3-5-22(19)23/h3-7,9,11,13-14,21,28H,8,10,12,15H2,1-2H3,(H,29,31)
• InChIKey: GFBBKHCWKVOLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.319602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1752007
• LogD (pH = 7.4): 3.175234
• Log P: 3.1752346
• 摩尔折射率: 122.9374 cm^3
• 极化性: 50.065147 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 3.73
• LOG S: -6.88
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6