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

• ChemBase编号: 827888
• 分子式: C20H18N2O2S
• 平均质量: 350.43412
• 单一同位素质量: 350.10889883
• SMILES: c1(sc(C2c3c(NC(=O)C2)cc(c(c3)C)O)cn1)c1c(C)cccc1
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1cnc(s1)c1ccccc1C)C
• InChI: InChI=1S/C20H18N2O2S/c1-11-5-3-4-6-13(11)20-21-10-18(25-20)15-8-19(24)22-16-9-17(23)12(2)7-14(15)16/h3-7,9-10,15,23H,8H2,1-2H3,(H,22,24)
• InChIKey: FZUOUYKLXJGJNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.534763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.47641
• LogD (pH = 7.4): 4.473564
• Log P: 4.476722
• 摩尔折射率: 111.0639 cm^3
• 极化性: 38.09164 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.55
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2