7-hydroxy-3-(4-methoxyphenyl)-2-methyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 200730
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c12c(c(=O)c(c(o1)C)c1ccc(cc1)OC)ccc(c2CN1CCCC1)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C22H23NO4/c1-14-20(15-5-7-16(26-2)8-6-15)21(25)17-9-10-19(24)18(22(17)27-14)13-23-11-3-4-12-23/h5-10,24H,3-4,11-13H2,1-2H3
• InChIKey: JDEHOZSLXZLODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(4-methoxyphenyl)-2-methyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-3-(4-methoxyphenyl)-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164256640
• PubChem CID: 6067766

理论计算性质

• Acid pKa: 5.3056884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8955606
• LogD (pH = 7.4): 2.0612533
• Log P: 2.082076
• 摩尔折射率: 106.0871 cm^3
• 极化性: 40.22928 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