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

• ChemBase编号: 182201
• 分子式: C21H17NO3S
• 平均质量: 363.42958
• 单一同位素质量: 363.09291441
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1ccccc1)cccc2
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C1=Nc2ccccc2SC(C1)c1ccccc1
• InChI: InChI=1S/C21H17NO3S/c1-13-11-17(23)20(21(24)25-13)16-12-19(14-7-3-2-4-8-14)26-18-10-6-5-9-15(18)22-16/h2-11,19,23H,12H2,1H3
• InChIKey: PFBOFCQINQFHFV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238111
• PubChem CID: 5717389

理论计算性质

• Acid pKa: 7.274384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7637134
• LogD (pH = 7.4): 4.4027596
• Log P: 4.7709517
• 摩尔折射率: 107.4583 cm^3
• 极化性: 39.69522 Å^3
• 极化表面积: 58.89 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