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

• ChemBase编号: 212300
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(NC(=O)N[C@H](C(=O)OC)C(C)C)ccc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)Nc1cccc(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H22N2O5/c1-13(2)19(21(26)28-3)24-22(27)23-16-9-6-8-14(11-16)17-12-15-7-4-5-10-18(15)29-20(17)25/h4-13,19H,1-3H3,(H2,23,24,27)/t19-/m0/s1
• InChIKey: WPMBVKBEIVOHOL-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268210
• PubChem CID: 7094818

理论计算性质

• Acid pKa: 13.294853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.659425
• LogD (pH = 7.4): 3.6594245
• Log P: 3.659425
• 摩尔折射率: 108.7803 cm^3
• 极化性: 41.357338 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