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

• ChemBase编号: 183046
• 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)c1ccc(cc1)O)cccc2
• Canonical SMILES: Oc1ccc(cc1)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C21H17NO4S/c1-12-10-17(24)20(21(25)26-12)16-11-19(13-6-8-14(23)9-7-13)27-18-5-3-2-4-15(18)22-16/h2-10,19,23-24H,11H2,1H3
• InChIKey: DRHQHZPGHGUKBE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238956
• PubChem CID: 5717387

理论计算性质

• Acid pKa: 7.0872216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4562974
• LogD (pH = 7.4): 3.9803252
• Log P: 4.4673867
• 摩尔折射率: 109.4392 cm^3
• 极化性: 40.299957 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: Rare Derivatives of Natural Compounds