4-hydroxy-3-[2-(2-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methyl-2H-pyran-2-one

• ChemBase编号: 183736
• 分子式: C21H17NO4S
• 平均质量: 379.42898
• 单一同位素质量: 379.08782903
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1c(O)cccc1)cccc2
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C1=Nc2ccccc2SC(C1)c1ccccc1O
• InChI: InChI=1S/C21H17NO4S/c1-12-10-17(24)20(21(25)26-12)15-11-19(13-6-2-4-8-16(13)23)27-18-9-5-3-7-14(18)22-15/h2-10,19,23-24H,11H2,1H3
• InChIKey: IFTOLFFKMKSNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-[2-(2-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methyl-2H-pyran-2-one
• IUPAC传统名: 4-hydroxy-3-[2-(2-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one

登记号

• PubChem SID: 164239646
• PubChem CID: 5717388

理论计算性质

• Acid pKa: 7.120933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.457115
• LogD (pH = 7.4): 4.0009847
• Log P: 4.4673867
• 摩尔折射率: 109.4392 cm^3
• 极化性: 40.30021 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 2
• 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