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

• ChemBase编号: 458450
• 分子式: C25H24ClN3O3
• 平均质量: 449.92936
• 单一同位素质量: 449.15061932
• SMILES: c12c(c3nnc(cc3)OC)cccc2CC(O1)CNC(=O)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H24ClN3O3/c1-31-22-11-10-21(28-29-22)20-5-2-4-16-14-19(32-23(16)20)15-27-24(30)25(12-3-13-25)17-6-8-18(26)9-7-17/h2,4-11,19H,3,12-15H2,1H3,(H,27,30)
• InChIKey: JEOQSMUUXVAVIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.422781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7277384
• LogD (pH = 7.4): 4.7277403
• Log P: 4.7277403
• 摩尔折射率: 123.5429 cm^3
• 极化性: 48.628357 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 4.56
• LOG S: -5.3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5