(2S)-2-[2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-3-phenylpropanoic acid

• ChemBase编号: 199488
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c12c(c(cc(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)ccc(c2C)OC
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)cc2CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-13-18(28-2)9-8-16-15(12-20(25)29-21(13)16)11-19(24)23-17(22(26)27)10-14-6-4-3-5-7-14/h3-9,12,17H,10-11H2,1-2H3,(H,23,24)(H,26,27)/t17-/m0/s1
• InChIKey: XMUZJWQMFCEEEZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[2-(7-methoxy-8-methyl-2-oxochromen-4-yl)acetamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164255398
• PubChem CID: 1803665

理论计算性质

• Acid pKa: 3.4205675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61474353
• LogD (pH = 7.4): -0.71498626
• Log P: 2.6826386
• 摩尔折射率: 105.5178 cm^3
• 极化性: 40.535934 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