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

• ChemBase编号: 218313
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)C
• InChI: InChI=1S/C20H25NO5/c1-12(2)11-25-15-5-6-16-14(4)17(20(24)26-18(16)9-15)7-8-19(23)21-13(3)10-22/h5-6,9,13,22H,1,7-8,10-11H2,2-4H3,(H,21,23)/t13-/m0/s1
• InChIKey: XHIAXAUJGSOCLI-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxypropan-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-hydroxypropan-2-yl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

登记号

• PubChem SID: 164274223
• PubChem CID: 16408285

理论计算性质

• Acid pKa: 14.725378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.007346
• LogD (pH = 7.4): 2.0073466
• Log P: 2.0073466
• 摩尔折射率: 98.393 cm^3
• 极化性: 38.22835 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 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