3,4,5-trimethoxy-N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 198132
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N(CCc2ncccc2)C)cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C18H22N2O4/c1-20(10-8-14-7-5-6-9-19-14)18(21)13-11-15(22-2)17(24-4)16(12-13)23-3/h5-7,9,11-12H,8,10H2,1-4H3
• InChIKey: CMPXHYPNFNPUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trimethoxy-N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 3,4,5-trimethoxy-N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide

登记号

• PubChem SID: 164254042
• PubChem CID: 907665

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5795366
• LogD (pH = 7.4): 1.6229253
• Log P: 1.6235098
• 摩尔折射率: 90.9523 cm^3
• 极化性: 34.94727 Å^3
• 极化表面积: 60.89 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