2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[4-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 213904
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1ccc(cc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1OC)oc(=O)c(c2C)CC(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H25NO5/c1-13(2)15-6-8-16(9-7-15)24-20(25)12-18-14(3)17-10-11-19(27-4)22(28-5)21(17)29-23(18)26/h6-11,13H,12H2,1-5H3,(H,24,25)
• InChIKey: XNYDBCZPKAVDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[4-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(4-isopropylphenyl)acetamide

登记号

• PubChem SID: 164269814
• PubChem CID: 4869123

理论计算性质

• Acid pKa: 10.943663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9665985
• LogD (pH = 7.4): 3.966476
• Log P: 3.9666002
• 摩尔折射率: 111.8486 cm^3
• 极化性: 42.500618 Å^3
• 极化表面积: 73.86 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