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

• ChemBase编号: 710366
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H24N4O2/c1-15-12-26-16(2)25(29-15)17-7-8-23-18(9-17)10-20(31-23)14-28-24(30)11-19-13-27-22-6-4-3-5-21(19)22/h3-9,12-13,20,27H,10-11,14H2,1-2H3,(H,28,30)
• InChIKey: KCFUSPVWXRKOGR-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-(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-(1H-indol-3-yl)acetamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.200744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.730632
• LogD (pH = 7.4): 2.7306654
• Log P: 2.730666
• 摩尔折射率: 118.3364 cm^3
• 极化性: 48.218037 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: 3.35
• LOG S: -6.59
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5