8-methoxy-N-[1-(methoxymethyl)cyclopentyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 602603
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c12NC(=O)CC(C(=O)NC3(COC)CCCC3)c1cccc2OC
• Canonical SMILES: COCC1(CCCC1)NC(=O)C1CC(=O)Nc2c1cccc2OC
• InChI: InChI=1S/C18H24N2O4/c1-23-11-18(8-3-4-9-18)20-17(22)13-10-15(21)19-16-12(13)6-5-7-14(16)24-2/h5-7,13H,3-4,8-11H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: PXGSRNQTMWVXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[1-(methoxymethyl)cyclopentyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 8-methoxy-N-[1-(methoxymethyl)cyclopentyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 8-methoxy-N-[1-(methoxymethyl)cyclopentyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.19317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2299205
• LogD (pH = 7.4): 1.229914
• Log P: 1.2299206
• 摩尔折射率: 90.9542 cm^3
• 极化性: 34.767044 Å^3
• 极化表面积: 76.66 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: 2
• Log P: 0.69
• LOG S: -2.21
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5