3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl 2-methylpropanoate

• ChemBase编号: 191099
• 分子式: C21H17NO4S
• 平均质量: 379.42898
• 单一同位素质量: 379.08782903
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1)c(c(OC(=O)C(C)C)cc2)C
• Canonical SMILES: O=C(C(C)C)Oc1ccc2c(c1C)occ(c2=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H17NO4S/c1-11(2)21(24)26-16-9-8-13-18(23)14(10-25-19(13)12(16)3)20-22-15-6-4-5-7-17(15)27-20/h4-11H,1-3H3
• InChIKey: ITDXCTUFXRWGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl 2-methylpropanoate
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl 2-methylpropanoate

登记号

• PubChem SID: 164247009
• PubChem CID: 1328540

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2195435
• LogD (pH = 7.4): 5.2195435
• Log P: 5.2195435
• 摩尔折射率: 101.6631 cm^3
• 极化性: 40.448105 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds