7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase编号: 196405
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c12c(c(c(c(c2)CN2CCCC2)O)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc(CN1CCCC1)c(c2C)O
• InChI: InChI=1S/C22H23NO4/c1-14-21(25)16(13-23-9-3-4-10-23)11-19-18(12-20(24)27-22(14)19)15-5-7-17(26-2)8-6-15/h5-8,11-12,25H,3-4,9-10,13H2,1-2H3
• InChIKey: RVTOOQCKOPDDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-(pyrrolidin-1-ylmethyl)chromen-2-one

登记号

• PubChem SID: 164252315
• PubChem CID: 5581232

理论计算性质

• Acid pKa: 6.9973345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84260464
• LogD (pH = 7.4): 2.121546
• Log P: 2.2176492
• 摩尔折射率: 114.6703 cm^3
• 极化性: 40.1692 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