4-[4-(methylsulfanyl)phenyl]-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-2,5,10-trione

• ChemBase编号: 221608
• 分子式: C20H14O4S
• 平均质量: 350.38776
• 单一同位素质量: 350.06127993
• SMILES: C12=C(C(=O)c3c(C1=O)cccc3)OC(=O)CC2c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C1CC(=O)OC2=C1C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C20H14O4S/c1-25-12-8-6-11(7-9-12)15-10-16(21)24-20-17(15)18(22)13-4-2-3-5-14(13)19(20)23/h2-9,15H,10H2,1H3
• InChIKey: YALLSRQOZOEILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(methylsulfanyl)phenyl]-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-2,5,10-trione
• IUPAC传统名: 4-[4-(methylsulfanyl)phenyl]-3H,4H-naphtho[2,3-b]pyran-2,5,10-trione

登记号

• PubChem SID: 164277518
• PubChem CID: 42648852

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1233184
• LogD (pH = 7.4): 3.1233184
• Log P: 3.1233184
• 摩尔折射率: 97.2854 cm^3
• 极化性: 36.864723 Å^3
• 极化表面积: 60.44 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