3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl]-7-methoxy-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione

• ChemBase编号: 4628
• 分子式: C23H24N4O5S
• 平均质量: 468.52546
• 单一同位素质量: 468.14674089
• SMILES: O=S1(=O)c2cc(OC)ccc2N=C(N1)c1c(O)c(nn(c1=O)CCC(C)C)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)S(=O)(=O)NC(=N2)c1c(O)c(nn(c1=O)CCC(C)C)c1ccccc1
• InChI: InChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)
• InChIKey: HTTWNUWLEOXVKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl]-7-methoxy-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
• IUPAC传统名: 3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenylpyridazin-4-yl]-7-methoxy-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
• 别名: 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one

登记号

• PubChem SID: 160968060; 99443445
• PubChem CID: 44143696

理论计算性质

JChem

• Acid pKa: 5.921493
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.9884076
• LogD (pH = 7.4): 1.2853793
• Log P: 3.129401
• 摩尔折射率: 126.3529 cm^3
• 极化性: 47.723194 Å^3
• 极化表面积: 120.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.74
• LOG S: -4.3
• 溶解度: 2.37e-02 g/l

详细说明

DrugBank - DB06974

Drug information: experimental