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

• ChemBase编号: 650759
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)OC)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C18H24N2O4/c1-23-11-18(7-3-4-8-18)20-17(22)14-10-16(21)19-15-6-5-12(24-2)9-13(14)15/h5-6,9,14H,3-4,7-8,10-11H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: FDMXXHMUYGCNSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[1-(methoxymethyl)cyclopentyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-[1-(methoxymethyl)cyclopentyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-[1-(methoxymethyl)cyclopentyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.515213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2299206
• LogD (pH = 7.4): 1.2299203
• Log P: 1.2299206
• 摩尔折射率: 90.9542 cm^3
• 极化性: 34.76509 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: 0.81
• LOG S: -2.32
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5