7-chloro-3,5-dimethyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 363752
• 分子式: C23H20ClN3O3
• 平均质量: 421.8762
• 单一同位素质量: 421.1193192
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C23H20ClN3O3/c1-14-12-17-15(2)21(30-22(17)18(24)13-14)23(29)25-10-11-27-20(28)9-8-19(26-27)16-6-4-3-5-7-16/h3-9,12-13H,10-11H2,1-2H3,(H,25,29)
• InChIKey: XTRHNVMINSANRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3,5-dimethyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-3,5-dimethyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 7-chloro-3,5-dimethyl-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.087973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1696076
• LogD (pH = 7.4): 4.1696076
• Log P: 4.1696076
• 摩尔折射率: 117.27 cm^3
• 极化性: 44.567993 Å^3
• 极化表面积: 74.91 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -7.71
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5