N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 218350
• 分子式: C19H25NO5S
• 平均质量: 379.4705
• 单一同位素质量: 379.14534391
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC)CO
• InChI: InChI=1S/C19H25NO5S/c1-12-15-5-4-14(24-2)10-17(15)25-19(23)16(12)6-7-18(22)20-13(11-21)8-9-26-3/h4-5,10,13,21H,6-9,11H2,1-3H3,(H,20,22)/t13-/m0/s1
• InChIKey: FNFXSRCJNLHHOL-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274260
• PubChem CID: 16408320

理论计算性质

• Acid pKa: 14.783966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6841626
• LogD (pH = 7.4): 1.6841638
• Log P: 1.6841638
• 摩尔折射率: 102.037 cm^3
• 极化性: 39.7011 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 9
• 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