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

• ChemBase编号: 854922
• 分子式: C22H22ClN3O5
• 平均质量: 443.88018
• 单一同位素质量: 443.1247985
• SMILES: N1=C(C(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)CCC(=O)N1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1=NNC(=O)CC1)OC
• InChI: InChI=1S/C22H22ClN3O5/c1-29-14-3-5-19(30-2)16(10-14)12-7-13-8-15(31-21(13)17(23)9-12)11-24-22(28)18-4-6-20(27)26-25-18/h3,5,7,9-10,15H,4,6,8,11H2,1-2H3,(H,24,28)(H,26,27)
• InChIKey: CWULPPFAEVNPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-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: 11.614044
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6336603
• LogD (pH = 7.4): 2.6336372
• Log P: 2.6336608
• 摩尔折射率: 114.2806 cm^3
• 极化性: 45.32054 Å^3
• 极化表面积: 98.25 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: 2
• Log P: 3.42
• LOG S: -6.57
• 极化表面积: 98.25 Å^2
• 可自由旋转的化学键: 4