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

• ChemBase编号: 420795
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C26H26N4O2/c1-15-13-27-17(3)26(29-15)18-8-9-24-19(10-18)11-20(32-24)14-28-25(31)12-22-16(2)30-23-7-5-4-6-21(22)23/h4-10,13,20,30H,11-12,14H2,1-3H3,(H,28,31)
• InChIKey: ZSNQXPCZZCYCPM-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}-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.266833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9301934
• LogD (pH = 7.4): 2.9302268
• Log P: 2.9302273
• 摩尔折射率: 123.4861 cm^3
• 极化性: 49.982136 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 3.8
• LOG S: -7.08
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5