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

• ChemBase编号: 218609
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C25H27NO5/c1-16(2)15-30-19-9-10-20-17(3)21(25(29)31-23(20)13-19)11-12-24(28)26-22(14-27)18-7-5-4-6-8-18/h4-10,13,22,27H,1,11-12,14-15H2,2-3H3,(H,26,28)/t22-/m1/s1
• InChIKey: FVMVFHUFCOAVNS-JOCHJYFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274519
• PubChem CID: 16408562

理论计算性质

• Acid pKa: 13.031401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3750114
• LogD (pH = 7.4): 3.3750107
• Log P: 3.3750117
• 摩尔折射率: 118.257 cm^3
• 极化性: 45.9655 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