7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(4-methyl-1,3-thiazol-2-yl)-2H-chromen-2-one

• ChemBase编号: 190824
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: c1(c2nc(cs2)C)c(=O)oc2c(CN3CCN(CC3)CCO)c(ccc2c1)O
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2)c1scc(n1)C
• InChI: InChI=1S/C20H23N3O4S/c1-13-12-28-19(21-13)15-10-14-2-3-17(25)16(18(14)27-20(15)26)11-23-6-4-22(5-7-23)8-9-24/h2-3,10,12,24-25H,4-9,11H2,1H3
• InChIKey: BHFAMNOABWGVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(4-methyl-1,3-thiazol-2-yl)-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one

登记号

• PubChem SID: 164246734
• PubChem CID: 5506047

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 6.654638
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8504359
• LogD (pH = 7.4): 0.20334189
• Log P: 0.15361242
• 摩尔折射率: 108.1438 cm^3
• 极化性: 41.367523 Å^3
• 极化表面积: 86.13 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds