methyl 2-{7-hydroxy-4-methyl-2-oxo-8-[(3-phenylpyrrolidin-1-yl)methyl]-2H-chromen-3-yl}acetate

• ChemBase编号: 227406
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1CC(CC1)c1ccccc1)O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CN1CCC(C1)c1ccccc1)O
• InChI: InChI=1S/C24H25NO5/c1-15-18-8-9-21(26)20(23(18)30-24(28)19(15)12-22(27)29-2)14-25-11-10-17(13-25)16-6-4-3-5-7-16/h3-9,17,26H,10-14H2,1-2H3
• InChIKey: IUHARTVWJBCXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{7-hydroxy-4-methyl-2-oxo-8-[(3-phenylpyrrolidin-1-yl)methyl]-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{7-hydroxy-4-methyl-2-oxo-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-3-yl}acetate

登记号

• PubChem SID: 164283316
• PubChem CID: 71754535

理论计算性质

• Acid pKa: 6.5893674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83310455
• LogD (pH = 7.4): 1.8559284
• Log P: 1.899216
• 摩尔折射率: 113.8544 cm^3
• 极化性: 43.95167 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 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