N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 333961
• 分子式: C26H21F2N3O3
• 平均质量: 461.4600464
• 单一同位素质量: 461.15509799
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCC1Oc2c(c3cc(c(cc3)F)C)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C26H21F2N3O3/c1-14-9-15(7-8-22(14)28)21-12-17(27)10-16-11-18(34-24(16)21)13-29-25(32)23-19-5-3-4-6-20(19)26(33)31(2)30-23/h3-10,12,18H,11,13H2,1-2H3,(H,29,32)
• InChIKey: ZLVHXVTVSMQKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxophthalazine-1-carboxamide
• 别名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-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: 12.71336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6247935
• LogD (pH = 7.4): 4.6247916
• Log P: 4.6247935
• 摩尔折射率: 123.549 cm^3
• 极化性: 46.980892 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 4.88
• LOG S: -8.2
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4