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

• ChemBase编号: 204986
• 分子式: C22H21NO7
• 平均质量: 411.40464
• 单一同位素质量: 411.13180202
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)N[C@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO7/c1-12-15(11-18(24)23-20(21(25)26)13-7-5-4-6-8-13)22(27)30-17-10-14(28-2)9-16(29-3)19(12)17/h4-10,20H,11H2,1-3H3,(H,23,24)(H,25,26)/t20-/m0/s1
• InChIKey: QIMKNHWXFSGMCZ-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260896
• PubChem CID: 1771553

理论计算性质

• Acid pKa: 3.1320827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22238883
• LogD (pH = 7.4): -1.3382145
• Log P: 2.1184351
• 摩尔折射率: 106.5419 cm^3
• 极化性: 41.31386 Å^3
• 极化表面积: 111.16 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