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

• ChemBase编号: 200371
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c1(c(=O)c2c(oc1C)c(CN1CCCC1)c(cc2)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C22H23NO4/c1-14-20(15-7-3-4-8-19(15)26-2)21(25)16-9-10-18(24)17(22(16)27-14)13-23-11-5-6-12-23/h3-4,7-10,24H,5-6,11-13H2,1-2H3
• InChIKey: AIBWKMUAMCCHKN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256281
• PubChem CID: 6065234

理论计算性质

• Acid pKa: 5.300459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8976955
• LogD (pH = 7.4): 2.0613537
• Log P: 2.0822737
• 摩尔折射率: 106.0871 cm^3
• 极化性: 40.231636 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 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