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

• ChemBase编号: 198743
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c1(c(=O)c2c(oc1C)c(CN1CCCC1)c(cc2)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C23H25NO5/c1-14-21(15-6-9-19(27-2)20(12-15)28-3)22(26)16-7-8-18(25)17(23(16)29-14)13-24-10-4-5-11-24/h6-9,12,25H,4-5,10-11,13H2,1-3H3
• InChIKey: YXWMQHQHHDGNHI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254653
• PubChem CID: 5530171

理论计算性质

• Acid pKa: 5.3053036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7380468
• LogD (pH = 7.4): 1.9035896
• Log P: 1.9244192
• 摩尔折射率: 112.5503 cm^3
• 极化性: 42.751026 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 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