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

• ChemBase编号: 184354
• 分子式: C21H16BrNO4S
• 平均质量: 458.32504
• 单一同位素质量: 456.998341
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(c3c(ccc(c3)Br)O)C1)cccc2
• Canonical SMILES: Brc1ccc(c(c1)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C)O
• InChI: InChI=1S/C21H16BrNO4S/c1-11-8-17(25)20(21(26)27-11)15-10-19(13-9-12(22)6-7-16(13)24)28-18-5-3-2-4-14(18)23-15/h2-9,19,24-25H,10H2,1H3
• InChIKey: DIKZVSNKAWTORI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240264
• PubChem CID: 16395948

理论计算性质

• Acid pKa: 6.7673087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.21328
• LogD (pH = 7.4): 4.499249
• Log P: 5.2361393
• 摩尔折射率: 117.062 cm^3
• 极化性: 43.073467 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds