N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 467789
• 分子式: C21H19F2N3O3
• 平均质量: 399.3906664
• 单一同位素质量: 399.13944792
• SMILES: c12c(c3cc(c(cc3)F)C)cc(cc1CC(O2)CNC(=O)C1=NNC(=O)CC1)F
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(c(c1)C)F
• InChI: InChI=1S/C21H19F2N3O3/c1-11-6-12(2-3-17(11)23)16-9-14(22)7-13-8-15(29-20(13)16)10-24-21(28)18-4-5-19(27)26-25-18/h2-3,6-7,9,15H,4-5,8,10H2,1H3,(H,24,28)(H,26,27)
• InChIKey: LAGBTYBQGAFKFU-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}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.6220665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1437836
• LogD (pH = 7.4): 3.1437607
• Log P: 3.1437838
• 摩尔折射率: 102.0234 cm^3
• 极化性: 39.503506 Å^3
• 极化表面积: 79.79 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: 4.04
• LOG S: -7.12
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 4