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

• ChemBase编号: 453423
• 分子式: C23H21N3O5
• 平均质量: 419.42994
• 单一同位素质量: 419.14812079
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCC1Oc2c(cc(c3nnc(cc3)OC)cc2)C1
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C23H21N3O5/c1-29-21-8-6-17(25-26-21)13-5-7-19-14(9-13)10-15(31-19)11-24-23(28)16-12-30-20-4-2-3-18(27)22(16)20/h5-9,12,15H,2-4,10-11H2,1H3,(H,24,28)
• InChIKey: RNEUTVUVWGSXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.399803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2758925
• LogD (pH = 7.4): 2.2759044
• Log P: 2.275905
• 摩尔折射率: 113.626 cm^3
• 极化性: 43.491604 Å^3
• 极化表面积: 103.55 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: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.54
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 4