methyl (2S)-4-methyl-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}pentanoate

• ChemBase编号: 211587
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: C(=O)(N[C@H](C(=O)OC)CC(C)C)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Nc1ccc2c(c1)ccc(=O)o2)CC(C)C
• InChI: InChI=1S/C17H20N2O5/c1-10(2)8-13(16(21)23-3)19-17(22)18-12-5-6-14-11(9-12)4-7-15(20)24-14/h4-7,9-10,13H,8H2,1-3H3,(H2,18,19,22)/t13-/m0/s1
• InChIKey: HBUXZGWKGLHFAK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-4-methyl-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}pentanoate
• IUPAC传统名: methyl (2S)-4-methyl-2-{[(2-oxochromen-6-yl)carbamoyl]amino}pentanoate

登记号

• PubChem SID: 164267497
• PubChem CID: 7094320

理论计算性质

• Acid pKa: 13.715946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3579524
• LogD (pH = 7.4): 2.357952
• Log P: 2.3579524
• 摩尔折射率: 89.0062 cm^3
• 极化性: 33.580193 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