4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 741222
• 分子式: C18H14ClN3O3
• 平均质量: 355.77506
• 单一同位素质量: 355.072369
• SMILES: n1c(C2c3c(NC(=O)C2)cc(c(c3)C)O)onc1c1ccc(cc1)Cl
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1onc(n1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H14ClN3O3/c1-9-6-12-13(7-16(24)20-14(12)8-15(9)23)18-21-17(22-25-18)10-2-4-11(19)5-3-10/h2-6,8,13,23H,7H2,1H3,(H,20,24)
• InChIKey: ROXLKKZTRBLMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.532549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.152432
• LogD (pH = 7.4): 4.1492963
• Log P: 4.1524725
• 摩尔折射率: 106.1349 cm^3
• 极化性: 35.571404 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.19
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 2