N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 614183
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C21H24N2O4/c1-14-7-8-15-5-4-6-17(19(15)23-14)26-12-11-22-20(25)16-13-18(24)27-21(16)9-2-3-10-21/h4-8,16H,2-3,9-13H2,1H3,(H,22,25)
• InChIKey: VSJUEFRJKXTNKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.37435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1525798
• LogD (pH = 7.4): 2.1564324
• Log P: 2.1564817
• 摩尔折射率: 98.4807 cm^3
• 极化性: 40.157204 Å^3
• 极化表面积: 77.52 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.08
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 5