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

• ChemBase编号: 337233
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C24H23N3O3/c1-15-9-10-19-17(3)23(30-22(19)16(15)2)24(29)25-13-14-27-21(28)12-11-20(26-27)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,25,29)
• InChIKey: FOSOJPRSDAGZJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.267156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0789847
• LogD (pH = 7.4): 4.0789847
• Log P: 4.0789847
• 摩尔折射率: 117.5064 cm^3
• 极化性: 44.43481 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: 3.31
• LOG S: -7.4
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5