N-(3-acetylphenyl)-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 194712
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)Nc1cc(C(=O)C)ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H21NO5/c1-12-13(2)22(26)28-21-14(3)19(9-8-18(12)21)27-11-20(25)23-17-7-5-6-16(10-17)15(4)24/h5-10H,11H2,1-4H3,(H,23,25)
• InChIKey: FHAJZEIUPXJKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(3-acetylphenyl)-2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164250622
• PubChem CID: 1748443

理论计算性质

• Acid pKa: 12.4618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3039875
• LogD (pH = 7.4): 3.303984
• Log P: 3.3039875
• 摩尔折射率: 106.4568 cm^3
• 极化性: 40.039074 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 5
• 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