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

• ChemBase编号: 191175
• 分子式: C22H20N2O3S
• 平均质量: 392.4708
• 单一同位素质量: 392.11946351
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1C)c(CN1CCCC1)c(cc2)O
• Canonical SMILES: Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H20N2O3S/c1-13-19(22-23-16-6-2-3-7-18(16)28-22)20(26)14-8-9-17(25)15(21(14)27-13)12-24-10-4-5-11-24/h2-3,6-9,25H,4-5,10-12H2,1H3
• InChIKey: AQRVLANKVSZHSJ-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-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164247085
• PubChem CID: 5349628

理论计算性质

• Acid pKa: 5.262914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.588152
• LogD (pH = 7.4): 2.7375288
• Log P: 2.7591794
• 摩尔折射率: 110.1718 cm^3
• 极化性: 43.019573 Å^3
• 极化表面积: 62.66 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