N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide

• ChemBase编号: 610880
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: n1c(N2CCCC2)ccc(n1)OCC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)COc1ccc(nn1)N1CCCC1)C
• InChI: InChI=1S/C22H25N5O3/c1-26(14-16-7-8-18(29-2)22-17(16)6-5-11-23-22)21(28)15-30-20-10-9-19(24-25-20)27-12-3-4-13-27/h5-11H,3-4,12-15H2,1-2H3
• InChIKey: PXWMVQPPFXBMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-2-{[6-(1-pyrrolidinyl)-3-pyridazinyl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 16.512594
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1626897
• LogD (pH = 7.4): 2.1637247
• Log P: 2.1637378
• 摩尔折射率: 115.5215 cm^3
• 极化性: 44.301785 Å^3
• 极化表面积: 80.68 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: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.83
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 6