7-hydroxy-5-methoxy-2-phenyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 218459
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c12c(c(=O)cc(o2)c2ccccc2)c(cc(c1CN1CCCC1)O)OC
• Canonical SMILES: COc1cc(O)c(c2c1c(=O)cc(o2)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C21H21NO4/c1-25-19-11-16(23)15(13-22-9-5-6-10-22)21-20(19)17(24)12-18(26-21)14-7-3-2-4-8-14/h2-4,7-8,11-12,23H,5-6,9-10,13H2,1H3
• InChIKey: RONXOUIVEPUHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-5-methoxy-2-phenyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-5-methoxy-2-phenyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164274369
• PubChem CID: 16408422

理论计算性质

• Acid pKa: 5.4192853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3159359
• LogD (pH = 7.4): 1.4944942
• Log P: 1.5329211
• 摩尔折射率: 101.499 cm^3
• 极化性: 38.390263 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