(2S)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid

• ChemBase编号: 207312
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO6/c1-12-9-16(28-3)19-13(2)15(22(27)29-17(19)10-12)11-18(24)23-20(21(25)26)14-7-5-4-6-8-14/h4-10,20H,11H2,1-3H3,(H,23,24)(H,25,26)/t20-/m0/s1
• InChIKey: JFMINVBDFYTFLG-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid
• IUPAC传统名: (S)-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido](phenyl)acetic acid

登记号

• PubChem SID: 164263222
• PubChem CID: 1779344

理论计算性质

• Acid pKa: 3.212628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5241043
• LogD (pH = 7.4): -0.65366924
• Log P: 2.789528
• 摩尔折射率: 105.1199 cm^3
• 极化性: 40.53246 Å^3
• 极化表面积: 101.93 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