7-hydroxy-3-(4-methoxyphenyl)-8-(thiomorpholin-4-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 228124
• 分子式: C21H21NO4S
• 平均质量: 383.46074
• 单一同位素质量: 383.11912916
• SMILES: c1(c(=O)c2c(c(CN3CCSCC3)c(cc2)O)oc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CCSCC1)O
• InChI: InChI=1S/C21H21NO4S/c1-25-15-4-2-14(3-5-15)18-13-26-21-16(20(18)24)6-7-19(23)17(21)12-22-8-10-27-11-9-22/h2-7,13,23H,8-12H2,1H3
• InChIKey: BPMPOUSHENUIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(4-methoxyphenyl)-8-(thiomorpholin-4-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-3-(4-methoxyphenyl)-8-(thiomorpholin-4-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164284034
• PubChem CID: 71755241

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 5.3051105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7951142
• LogD (pH = 7.4): 1.7216703
• Log P: 1.917471
• 摩尔折射率: 108.0871 cm^3
• 极化性: 41.45097 Å^3
• 极化表面积: 59.0 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds