methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)-3-phenylpropanoate

• ChemBase编号: 224724
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C27H29NO6/c1-17(2)16-33-20-10-11-21-18(3)22(26(30)34-24(21)15-20)12-13-25(29)28-23(27(31)32-4)14-19-8-6-5-7-9-19/h5-11,15,23H,1,12-14,16H2,2-4H3,(H,28,29)/t23-/m0/s1
• InChIKey: YUNLXVKOXSRZAB-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamido)-3-phenylpropanoate

登记号

• PubChem SID: 164280634
• PubChem CID: 52905244

理论计算性质

• Acid pKa: 11.996549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1298413
• LogD (pH = 7.4): 4.129832
• Log P: 4.1298413
• 摩尔折射率: 127.6485 cm^3
• 极化性: 49.801983 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 11
• 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