methyl (2S)-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}-3-phenylpropanoate

• ChemBase编号: 212253
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: C(=O)(N[C@H](C(=O)OC)Cc1ccccc1)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C20H18N2O5/c1-26-19(24)16(11-13-5-3-2-4-6-13)22-20(25)21-15-8-9-17-14(12-15)7-10-18(23)27-17/h2-10,12,16H,11H2,1H3,(H2,21,22,25)/t16-/m0/s1
• InChIKey: VLNWQYONJLEAQX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-{[(2-oxochromen-6-yl)carbamoyl]amino}-3-phenylpropanoate

登记号

• PubChem SID: 164268163
• PubChem CID: 7094799

理论计算性质

• Acid pKa: 13.713568
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7601686
• LogD (pH = 7.4): 2.7601683
• Log P: 2.7601686
• 摩尔折射率: 99.9516 cm^3
• 极化性: 37.62128 Å^3
• 极化表面积: 93.73 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