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

• ChemBase编号: 211840
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(NC(=O)N[C@H](C(=O)OC)CC(C)C)ccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Nc1cccc(c1)c1cc2ccccc2oc1=O)CC(C)C
• InChI: InChI=1S/C23H24N2O5/c1-14(2)11-19(22(27)29-3)25-23(28)24-17-9-6-8-15(12-17)18-13-16-7-4-5-10-20(16)30-21(18)26/h4-10,12-14,19H,11H2,1-3H3,(H2,24,25,28)/t19-/m0/s1
• InChIKey: AXMNLQUNLQYJBW-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267750
• PubChem CID: 7094523

理论计算性质

• Acid pKa: 13.296437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.02604
• LogD (pH = 7.4): 4.0260396
• Log P: 4.02604
• 摩尔折射率: 113.4583 cm^3
• 极化性: 43.19516 Å^3
• 极化表面积: 93.73 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