2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 736857
• 分子式: C29H23N5O3
• 平均质量: 489.52462
• 单一同位素质量: 489.18008962
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)NCC1Oc2c(c3nccnc3)cccc2C1
• Canonical SMILES: O=C(Cn1nc(c2ccccc2)c2c(c1=O)cccc2)NCC1Cc2c(O1)c(ccc2)c1cnccn1
• InChI: InChI=1S/C29H23N5O3/c35-26(32-16-21-15-20-9-6-12-24(28(20)37-21)25-17-30-13-14-31-25)18-34-29(36)23-11-5-4-10-22(23)27(33-34)19-7-2-1-3-8-19/h1-14,17,21H,15-16,18H2,(H,32,35)
• InChIKey: XFYVSNLNQSEAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(1-oxo-4-phenylphthalazin-2-yl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(1-oxo-4-phenyl-2(1H)-phthalazinyl)-N-{[7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.696353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1965654
• LogD (pH = 7.4): 3.1965685
• Log P: 3.1965685
• 摩尔折射率: 137.8516 cm^3
• 极化性: 53.685696 Å^3
• 极化表面积: 96.78 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: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.76
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 6