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

• ChemBase编号: 219616
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N[C@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C23H25NO5/c1-15-19-9-8-18(28-2)13-21(19)29-23(27)20(15)10-11-22(26)24-17(14-25)12-16-6-4-3-5-7-16/h3-9,13,17,25H,10-12,14H2,1-2H3,(H,24,26)/t17-/m1/s1
• InChIKey: XTQDFTNQIOIEBN-QGZVFWFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275526
• PubChem CID: 16409511

理论计算性质

• Acid pKa: 14.797109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6890612
• LogD (pH = 7.4): 2.6890619
• Log P: 2.6890619
• 摩尔折射率: 109.5673 cm^3
• 极化性: 42.530426 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: Rare Derivatives of Natural Compounds