methyl (2S)-2-{[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}-2-phenylacetate

• ChemBase编号: 581821
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c12c(c(cc(=O)o1)CN[C@H](C(=O)OC)c1ccccc1)cc(cc2C)C
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NCc1cc(=O)oc2c1cc(C)cc2C
• InChI: InChI=1S/C21H21NO4/c1-13-9-14(2)20-17(10-13)16(11-18(23)26-20)12-22-19(21(24)25-3)15-7-5-4-6-8-15/h4-11,19,22H,12H2,1-3H3/t19-/m0/s1
• InChIKey: BFHCZDLTUDBJMG-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[(6,8-dimethyl-2-oxochromen-4-yl)methyl]amino}-2-phenylacetate
• 别名: methyl (2S)-{[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}(phenyl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.66193
• LogD (pH = 7.4): 3.7141235
• Log P: 3.714831
• 摩尔折射率: 99.3314 cm^3
• 极化性: 38.47266 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.2
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 6