4-(4-chloro-1-methyl-1H-indazol-3-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 638757
• 分子式: C18H16ClN3O2
• 平均质量: 341.79154
• 单一同位素质量: 341.09310445
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)C1c2c(NC(=O)C1)cc(c(c2)C)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C18H16ClN3O2/c1-9-6-10-11(7-16(24)20-13(10)8-15(9)23)18-17-12(19)4-3-5-14(17)22(2)21-18/h3-6,8,11,23H,7H2,1-2H3,(H,20,24)
• InChIKey: CMEYSBXCSFBHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1-methyl-1H-indazol-3-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(4-chloro-1-methylindazol-3-yl)-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(4-chloro-1-methyl-1H-indazol-3-yl)-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.534173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.32792
• LogD (pH = 7.4): 3.324805
• Log P: 3.3279638
• 摩尔折射率: 105.4896 cm^3
• 极化性: 36.22841 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.26
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1