4-hydroxy-3-[7-(2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methyl-2H-pyran-2-one

• ChemBase编号: 184763
• 分子式: C17H17NO4S
• 平均质量: 331.38618
• 单一同位素质量: 331.08782903
• SMILES: c1(c(=O)oc(cc1O)C)C1=NCCSC(C1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C1=NCCSC(C1)c1ccccc1O
• InChI: InChI=1S/C17H17NO4S/c1-10-8-14(20)16(17(21)22-10)12-9-15(23-7-6-18-12)11-4-2-3-5-13(11)19/h2-5,8,15,19-20H,6-7,9H2,1H3
• InChIKey: CRWFUOOQLGQOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-[7-(2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methyl-2H-pyran-2-one
• IUPAC传统名: 4-hydroxy-3-[7-(2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one

登记号

• PubChem SID: 164240673
• PubChem CID: 5717406

理论计算性质

• Acid pKa: 7.3586035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6828344
• LogD (pH = 7.4): 2.380042
• Log P: 2.7061176
• 摩尔折射率: 92.0144 cm^3
• 极化性: 34.43778 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