3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydroquinolin-3-yl]-4H-1$l^{6},2,4-benzothiadiazine-1,1-dione

• ChemBase编号: 4926
• 分子式: C21H21N3O4S
• 平均质量: 411.47414
• 单一同位素质量: 411.12527717
• SMILES: c12ccccc1S(=O)(=O)N=C(N2)c1c(c2c(n(c1=O)CCC(C)C)cccc2)O
• Canonical SMILES: CC(CCn1c(=O)c(C2=NS(=O)(=O)c3c(N2)cccc3)c(c2c1cccc2)O)C
• InChI: InChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)
• InChIKey: MQFPIRFODWNQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydroquinolin-3-yl]-4H-1$l^{6},2,4-benzothiadiazine-1,1-dione
• IUPAC传统名: 3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-4H-1$l^{6},2,4-benzothiadiazine-1,1-dione
• 别名: 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one

登记号

• PubChem SID: 99443746; 160968358
• PubChem CID: 16001653

理论计算性质

JChem

• Acid pKa: 6.4647045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4803805
• LogD (pH = 7.4): 1.542717
• Log P: 2.5256102
• 摩尔折射率: 112.1762 cm^3
• 极化性: 42.690166 Å^3
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.64
• LOG S: -4.02
• 溶解度: 3.92e-02 g/l

详细说明

DrugBank - DB07275

Drug information: experimental