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

• ChemBase编号: 217971
• 分子式: C22H29NO5S
• 平均质量: 419.53436
• 单一同位素质量: 419.17664403
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CO
• InChI: InChI=1S/C22H29NO5S/c1-14(2)13-27-17-5-6-18-15(3)19(22(26)28-20(18)11-17)7-8-21(25)23-16(12-24)9-10-29-4/h5-6,11,16,24H,1,7-10,12-13H2,2-4H3,(H,23,25)/t16-/m0/s1
• InChIKey: ZDXQETZCQOYJPZ-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273881
• PubChem CID: 16407958

理论计算性质

• Acid pKa: 14.782566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6587737
• LogD (pH = 7.4): 2.6587749
• Log P: 2.6587749
• 摩尔折射率: 115.4817 cm^3
• 极化性: 44.96838 Å^3
• 极化表面积: 84.86 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