2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetic acid

• ChemBase编号: 202189
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO6/c1-13-16-9-8-15(28-2)12-18(16)29-22(27)17(13)10-11-19(24)23-20(21(25)26)14-6-4-3-5-7-14/h3-9,12,20H,10-11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: UUZCDECNMLERSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetic acid
• IUPAC传统名: [3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamido](phenyl)acetic acid

登记号

• PubChem SID: 164258099
• PubChem CID: 4318013

理论计算性质

• Acid pKa: 3.4534216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6842564
• LogD (pH = 7.4): -0.6681103
• Log P: 2.7206752
• 摩尔折射率: 104.6797 cm^3
• 极化性: 40.605434 Å^3
• 极化表面积: 101.93 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