N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 539225
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: n1nc(ccc1c1cc2c(OC(C2)CNC(=O)C(N2CCOCC2)c2cnccc2)cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C25H27N5O4/c1-32-23-7-5-21(28-29-23)17-4-6-22-19(13-17)14-20(34-22)16-27-25(31)24(18-3-2-8-26-15-18)30-9-11-33-12-10-30/h2-8,13,15,20,24H,9-12,14,16H2,1H3,(H,27,31)
• InChIKey: XASRJMAGBASKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.6371
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5171797
• LogD (pH = 7.4): 1.6001068
• Log P: 1.6012675
• 摩尔折射率: 126.8464 cm^3
• 极化性: 49.922756 Å^3
• 极化表面积: 98.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 98.7 Å^2
• 可自由旋转的化学键: 6