N-[2-(3,4-dimethoxyphenyl)ethyl]-2-acetamidobenzamide

• ChemBase编号: 221681
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(NC(=O)C)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2ccccc2NC(=O)C)ccc1OC
• InChI: InChI=1S/C19H22N2O4/c1-13(22)21-16-7-5-4-6-15(16)19(23)20-11-10-14-8-9-17(24-2)18(12-14)25-3/h4-9,12H,10-11H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: NNLDGRMQKWUSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-acetamidobenzamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-acetamidobenzamide

登记号

• PubChem SID: 164277591
• PubChem CID: 29147972

理论计算性质

• Acid pKa: 12.770107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6330643
• LogD (pH = 7.4): 2.6330626
• Log P: 2.6330643
• 摩尔折射率: 97.1901 cm^3
• 极化性: 36.361797 Å^3
• 极化表面积: 76.66 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