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

• ChemBase编号: 218709
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H21NO5/c1-13-16-8-7-15(24)11-19(16)27-21(26)17(13)9-10-20(25)22-18(12-23)14-5-3-2-4-6-14/h2-8,11,18,23-24H,9-10,12H2,1H3,(H,22,25)/t18-/m1/s1
• InChIKey: FEKXFHNVBWHRHK-GOSISDBHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274619
• PubChem CID: 16408661

理论计算性质

• Acid pKa: 7.7759647
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2522264
• LogD (pH = 7.4): 2.1031375
• Log P: 2.2545066
• 摩尔折射率: 100.33 cm^3
• 极化性: 38.778957 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 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