3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-phenylpropyl)propanamide

• ChemBase编号: 213383
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCCCc1ccccc1
• InChI: InChI=1S/C22H23NO4/c1-15-18-10-9-17(24)14-20(18)27-22(26)19(15)11-12-21(25)23-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,24H,5,8,11-13H2,1H3,(H,23,25)
• InChIKey: PYIQOOQPVFFWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-phenylpropyl)propanamide
• IUPAC传统名: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-phenylpropyl)propanamide

登记号

• PubChem SID: 164269293
• PubChem CID: 6236154

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6157904
• LogD (pH = 7.4): 3.466703
• Log P: 3.6180713
• 摩尔折射率: 103.7235 cm^3
• 极化性: 39.993053 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 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