2-(2,5-dimethoxyphenyl)-N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 765697
• 分子式: C24H25N3O5
• 平均质量: 435.4724
• 单一同位素质量: 435.17942092
• SMILES: n1nc(ccc1c1cc2c(OC(C2)CNC(=O)Cc2c(ccc(c2)OC)OC)cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C24H25N3O5/c1-29-18-5-8-21(30-2)17(11-18)13-23(28)25-14-19-12-16-10-15(4-7-22(16)32-19)20-6-9-24(31-3)27-26-20/h4-11,19H,12-14H2,1-3H3,(H,25,28)
• InChIKey: OJQJONGQSVDAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.885935
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7284975
• LogD (pH = 7.4): 2.7285097
• Log P: 2.7285097
• 摩尔折射率: 119.7902 cm^3
• 极化性: 47.001293 Å^3
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.24
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 5