3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(morpholin-4-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 190867
• 分子式: C22H20N2O4S
• 平均质量: 408.4702
• 单一同位素质量: 408.11437813
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1C)c(CN1CCOCC1)c(cc2)O
• Canonical SMILES: Cc1oc2c(CN3CCOCC3)c(O)ccc2c(=O)c1c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H20N2O4S/c1-13-19(22-23-16-4-2-3-5-18(16)29-22)20(26)14-6-7-17(25)15(21(14)28-13)12-24-8-10-27-11-9-24/h2-7,25H,8-12H2,1H3
• InChIKey: VCIKTINLLZWWQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(morpholin-4-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(morpholin-4-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164246777
• PubChem CID: 5915782

理论计算性质

• Acid pKa: 5.108321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7913742
• LogD (pH = 7.4): 1.8771491
• Log P: 2.7468088
• 摩尔折射率: 111.7053 cm^3
• 极化性: 43.71235 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3
• 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