N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 844781
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(onc1CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C1CCCC1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H22N4O4/c1-26-12-6-7-15-13(8-12)14(9-17(24)21-15)18(25)20-10-16-22-19(27-23-16)11-4-2-3-5-11/h6-8,11,14H,2-5,9-10H2,1H3,(H,20,25)(H,21,24)
• InChIKey: BDNCBKFQWPULBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.4220085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8520331
• LogD (pH = 7.4): 1.8520294
• Log P: 1.8520333
• 摩尔折射率: 99.3892 cm^3
• 极化性: 36.907944 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.68
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 5