2-{6-chloro-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide

• ChemBase编号: 218302
• 分子式: C21H26ClNO5S
• 平均质量: 439.95284
• 单一同位素质量: 439.12202162
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCC(=C)C)C)CC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OCC(=C)C)Cl)CO
• InChI: InChI=1S/C21H26ClNO5S/c1-12(2)11-27-19-9-18-15(7-17(19)22)13(3)16(21(26)28-18)8-20(25)23-14(10-24)5-6-29-4/h7,9,14,24H,1,5-6,8,10-11H2,2-4H3,(H,23,25)/t14-/m0/s1
• InChIKey: JURDUJOCWVUXFE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloro-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide
• IUPAC传统名: 2-{6-chloro-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide

登记号

• PubChem SID: 164274212
• PubChem CID: 16408275

理论计算性质

• Acid pKa: 14.103347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.818251
• LogD (pH = 7.4): 2.818251
• Log P: 2.818251
• 摩尔折射率: 115.6855 cm^3
• 极化性: 45.0434 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 10
• 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