N-[3-(dimethylamino)propyl]-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 211186
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCCCN(C)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCCCN(C)C
• InChI: InChI=1S/C19H26N2O4/c1-12-14-7-8-16(24-5)13(2)18(14)25-19(23)15(12)11-17(22)20-9-6-10-21(3)4/h7-8H,6,9-11H2,1-5H3,(H,20,22)
• InChIKey: BBHPDVISXFROCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164267096
• PubChem CID: 4837761

理论计算性质

• Acid pKa: 14.778579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8701329
• LogD (pH = 7.4): -0.43893406
• Log P: 1.4537195
• 摩尔折射率: 97.5619 cm^3
• 极化性: 37.453438 Å^3
• 极化表面积: 67.87 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