N-[3-(1-hydroxyethyl)phenyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 217750
• 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)OC)CCC(=O)Nc1cc(C(O)C)ccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1cccc(c1)C(O)C
• InChI: InChI=1S/C22H23NO5/c1-13-18-8-7-17(27-3)12-20(18)28-22(26)19(13)9-10-21(25)23-16-6-4-5-15(11-16)14(2)24/h4-8,11-12,14,24H,9-10H2,1-3H3,(H,23,25)
• InChIKey: KUJUGMQFSKRHTE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273660
• PubChem CID: 16407746

理论计算性质

• Acid pKa: 13.984148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.973056
• LogD (pH = 7.4): 2.973056
• Log P: 2.973056
• 摩尔折射率: 107.0303 cm^3
• 极化性: 40.67357 Å^3
• 极化表面积: 84.86 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