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

• ChemBase编号: 211290
• 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)C(CC)C)ccc1
• Canonical SMILES: CCC([C@@H](C(=O)OC)NC(=O)Nc1cccc(c1)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C23H24N2O5/c1-4-14(2)20(22(27)29-3)25-23(28)24-17-10-7-9-15(12-17)18-13-16-8-5-6-11-19(16)30-21(18)26/h5-14,20H,4H2,1-3H3,(H2,24,25,28)/t14?,20-/m0/s1
• InChIKey: SMGGKEJMPCSXTH-LGTGAQBVSA-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)pentanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-({[3-(2-oxochromen-3-yl)phenyl]carbamoyl}amino)pentanoate

登记号

• PubChem SID: 164267200
• PubChem CID: 16403778

理论计算性质

• Acid pKa: 13.294794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.103994
• LogD (pH = 7.4): 4.1039934
• Log P: 4.103994
• 摩尔折射率: 113.3813 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