N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 548832
• 分子式: C27H23N3O4
• 平均质量: 453.48922
• 单一同位素质量: 453.16885623
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCC1Oc2c(cc(c3c(C(=O)C)cccc3)cc2)C1
• Canonical SMILES: CC(=O)c1ccccc1c1ccc2c(c1)CC(O2)CNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C27H23N3O4/c1-16(31)20-7-3-4-8-21(20)17-11-12-24-18(13-17)14-19(34-24)15-28-26(32)25-22-9-5-6-10-23(22)27(33)30(2)29-25/h3-13,19H,14-15H2,1-2H3,(H,28,32)
• InChIKey: BFUIHSIOJFPTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxophthalazine-1-carboxamide
• 别名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.288278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3836157
• LogD (pH = 7.4): 3.3836153
• Log P: 3.3836157
• 摩尔折射率: 128.4778 cm^3
• 极化性: 49.614704 Å^3
• 极化表面积: 88.07 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: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -6.98
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 5