N-[(8-methoxyquinolin-5-yl)methyl]-N-methyloxolane-3-carboxamide

• ChemBase编号: 761292
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)C1COCC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1COCC1)C
• InChI: InChI=1S/C17H20N2O3/c1-19(17(20)13-7-9-22-11-13)10-12-5-6-15(21-2)16-14(12)4-3-8-18-16/h3-6,8,13H,7,9-11H2,1-2H3
• InChIKey: NERJGRUIXSUYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyloxolane-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyloxolane-3-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyltetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2734295
• LogD (pH = 7.4): 1.2738594
• Log P: 1.2738649
• 摩尔折射率: 83.2521 cm^3
• 极化性: 33.521885 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.76
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4