N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 219516
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N[C@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C22H23NO5/c1-14-18-8-7-17(25)12-20(18)28-22(27)19(14)9-10-21(26)23-16(13-24)11-15-5-3-2-4-6-15/h2-8,12,16,24-25H,9-11,13H2,1H3,(H,23,26)/t16-/m1/s1
• InChIKey: KKEQYQXWGSJVPR-MRXNPFEDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275426
• PubChem CID: 16409419

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5408874
• LogD (pH = 7.4): 2.3917994
• Log P: 2.5431678
• 摩尔折射率: 105.085 cm^3
• 极化性: 40.620167 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds