2-amino-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 191000
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: c1(c2nc(cs2)C)c(oc2c(c1=O)cc(c(c2CN1CCCCC1)O)CC)N
• Canonical SMILES: CCc1cc2c(c(c1O)CN1CCCCC1)oc(c(c2=O)c1scc(n1)C)N
• InChI: InChI=1S/C21H25N3O3S/c1-3-13-9-14-18(26)16(21-23-12(2)11-28-21)20(22)27-19(14)15(17(13)25)10-24-7-5-4-6-8-24/h9,11,25H,3-8,10,22H2,1-2H3
• InChIKey: YKBJGQYYLBBRCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 2-amino-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164246910
• PubChem CID: 1080820

理论计算性质

• Acid pKa: 5.4875355
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8480794
• LogD (pH = 7.4): 2.080988
• Log P: 2.1052034
• 摩尔折射率: 120.2611 cm^3
• 极化性: 42.01497 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds