N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(oxan-4-yl)acetamide

• ChemBase编号: 517592
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)CC1CCOCC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CC1CCOCC1)C
• InChI: InChI=1S/C19H24N2O3/c1-21(18(22)12-14-7-10-24-11-8-14)13-15-5-6-17(23-2)19-16(15)4-3-9-20-19/h3-6,9,14H,7-8,10-13H2,1-2H3
• InChIKey: PYDSPFWLXZGVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(oxan-4-yl)acetamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(oxan-4-yl)acetamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-2-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.750692
• LogD (pH = 7.4): 1.7511221
• Log P: 1.7511276
• 摩尔折射率: 92.5822 cm^3
• 极化性: 37.208424 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 1.4
• LOG S: -2.19
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4