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

• ChemBase编号: 363620
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: c1([nH]c2c(c1)cc(cc2)C)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1[nH]c2c(c1)cc(cc2)C)C
• InChI: InChI=1S/C25H24N4O2/c1-14-4-6-21-18(8-14)11-22(29-21)25(30)27-13-20-10-19-9-17(5-7-23(19)31-20)24-16(3)26-12-15(2)28-24/h4-9,11-12,20,29H,10,13H2,1-3H3,(H,27,30)
• InChIKey: RHLUCGTWBOSEKV-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}-5-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1H-indole-2-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.628095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1838892
• LogD (pH = 7.4): 3.1839204
• Log P: 3.183923
• 摩尔折射率: 119.2037 cm^3
• 极化性: 47.92321 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 4.46
• LOG S: -7.58
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4