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

• ChemBase编号: 837549
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(noc1C1CCC1)CN(C(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C19H22N4O4/c1-23(10-16-21-18(27-22-16)11-4-3-5-11)19(25)14-9-17(24)20-15-7-6-12(26-2)8-13(14)15/h6-8,11,14H,3-5,9-10H2,1-2H3,(H,20,24)
• InChIKey: HKDGIQKWGOKEIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6673809
• LogD (pH = 7.4): 1.6673808
• Log P: 1.6673809
• 摩尔折射率: 99.6849 cm^3
• 极化性: 36.90793 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 0.65
• LOG S: -2.46
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5