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

• ChemBase编号: 184927
• 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)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1SCCN=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C17H17NO4S/c1-10-7-14(20)16(17(21)22-10)13-9-15(23-6-5-18-13)11-3-2-4-12(19)8-11/h2-4,7-8,15,19-20H,5-6,9H2,1H3
• InChIKey: SJJQRYWCJXFVKU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240837
• PubChem CID: 5717407

理论计算性质

• Acid pKa: 7.359292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6829002
• LogD (pH = 7.4): 2.3814657
• Log P: 2.7061176
• 摩尔折射率: 92.0144 cm^3
• 极化性: 34.437546 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