2-{4-[4-hydroxy-3-(propan-2-yl)phenoxy]-3,5-dimethylphenyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

• ChemBase编号: 2879
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: O=c1[nH]c(=O)cnn1c1cc(C)c(c(c1)C)Oc1ccc(c(c1)C(C)C)O
• Canonical SMILES: Cc1cc(cc(c1Oc1ccc(c(c1)C(C)C)O)C)n1ncc(=O)[nH]c1=O
• InChI: InChI=1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)
• InChIKey: RXQAVKWRCZYGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-hydroxy-3-(propan-2-yl)phenoxy]-3,5-dimethylphenyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• IUPAC传统名: 2-[4-(4-hydroxy-3-isopropylphenoxy)-3,5-dimethylphenyl]-4H-1,2,4-triazine-3,5-dione
• 别名: 2-[4-(4-Hydroxy-3-Isopropyl-Phenoxy)-3,5-Dimethyl-Phenyl]-2h-[1,2,4]Triazine-3,5-Dione

登记号

• PubChem SID: 160966326; 46507308
• PubChem CID: 447271

理论计算性质

JChem

• Acid pKa: 7.326183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.511795
• LogD (pH = 7.4): 4.184095
• Log P: 4.5181537
• 摩尔折射率: 101.1911 cm^3
• 极化性: 38.176003 Å^3
• 极化表面积: 91.23 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: 3.62
• LOG S: -4.56
• 溶解度: 1.01e-02 g/l

详细说明

DrugBank - DB03181

Drug information: experimental