7-hydroxy-3-(4-methoxyphenyl)-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 201905
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c1(c(=O)c2c(c(CN3CCCC3)c(cc2)O)oc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C21H21NO4/c1-25-15-6-4-14(5-7-15)18-13-26-21-16(20(18)24)8-9-19(23)17(21)12-22-10-2-3-11-22/h4-9,13,23H,2-3,10-12H2,1H3
• InChIKey: UHEGDGAKBITWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(4-methoxyphenyl)-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-3-(4-methoxyphenyl)-8-(pyrrolidin-1-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164257815
• PubChem CID: 5530172

理论计算性质

• Acid pKa: 5.3143806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6875991
• LogD (pH = 7.4): 1.8611706
• Log P: 1.8792334
• 摩尔折射率: 100.268 cm^3
• 极化性: 38.38797 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 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