methyl (2S)-2-({[4-(2-oxo-2H-chromen-3-yl)phenyl]carbamoyl}amino)propanoate

• ChemBase编号: 211096
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(NC(=O)N[C@H](C(=O)OC)C)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Nc1ccc(cc1)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C20H18N2O5/c1-12(18(23)26-2)21-20(25)22-15-9-7-13(8-10-15)16-11-14-5-3-4-6-17(14)27-19(16)24/h3-12H,1-2H3,(H2,21,22,25)/t12-/m0/s1
• InChIKey: QWCOMTOEAHIEGB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({[4-(2-oxo-2H-chromen-3-yl)phenyl]carbamoyl}amino)propanoate
• IUPAC传统名: methyl (2S)-2-({[4-(2-oxochromen-3-yl)phenyl]carbamoyl}amino)propanoate

登记号

• PubChem SID: 164267006
• PubChem CID: 7094050

理论计算性质

• Acid pKa: 13.146779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.77193
• LogD (pH = 7.4): 2.7719293
• Log P: 2.77193
• 摩尔折射率: 99.7847 cm^3
• 极化性: 37.683804 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 5
• 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