3-(3,5-dimethylphenoxy)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one; cyclobutanamine

• ChemBase编号: 189536
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: c12c(CN3CCCC3)c(ccc1c(=O)c(co2)Oc1cc(cc(c1)C)C)O.NC1CCC1
• Canonical SMILES: Cc1cc(cc(c1)C)Oc1coc2c(c1=O)ccc(c2CN1CCCC1)O.NC1CCC1
• InChI: InChI=1S/C22H23NO4.C4H9N/c1-14-9-15(2)11-16(10-14)27-20-13-26-22-17(21(20)25)5-6-19(24)18(22)12-23-7-3-4-8-23;5-4-2-1-3-4/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3;4H,1-3,5H2
• InChIKey: MIPRLIDWQXTSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenoxy)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one; cyclobutanamine
• IUPAC传统名: 3-(3,5-dimethylphenoxy)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one; cyclobutylamine

登记号

• PubChem SID: 164245446
• PubChem CID: 52993657

理论计算性质

• Acid pKa: 5.171663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.816602
• LogD (pH = 7.4): 2.938035
• Log P: 2.9591312
• 摩尔折射率: 105.6624 cm^3
• 极化性: 40.007122 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

• 成盐信息: Cyclobutylamine salt
• 分类: Derivatives & analogs of Natural Compounds