2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-phenylpropyl)acetamide

• ChemBase编号: 214502
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCCCc1ccccc1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C23H25NO4/c1-15-12-19(27-3)22-16(2)18(23(26)28-20(22)13-15)14-21(25)24-11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,24,25)
• InChIKey: QKXIMGCJENDVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(3-phenylpropyl)acetamide

登记号

• PubChem SID: 164270412
• PubChem CID: 4967709

理论计算性质

• Acid pKa: 14.737349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.832818
• LogD (pH = 7.4): 3.8328183
• Log P: 3.8328183
• 摩尔折射率: 108.646 cm^3
• 极化性: 41.831474 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 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