2-{[(3,4-dimethoxyphenyl)methyl]amino}-N-methyl-2-phenylacetamide

• ChemBase编号: 116895
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N(C(C(=O)NC)c1ccccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CNC(=O)C(c1ccccc1)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H22N2O3/c1-19-18(21)17(14-7-5-4-6-8-14)20-12-13-9-10-15(22-2)16(11-13)23-3/h4-11,17,20H,12H2,1-3H3,(H,19,21)
• InChIKey: ZXGJPBSNYMIPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,4-dimethoxyphenyl)methyl]amino}-N-methyl-2-phenylacetamide
• IUPAC传统名: 2-{[(3,4-dimethoxyphenyl)methyl]amino}-N-methyl-2-phenylacetamide
• 别名: 2-[(3,4-dimethoxybenzyl)amino]-N-methyl-2-phenylacetamide

登记号

• MDL号: MFCD16631779
• PubChem SID: 162101820
• PubChem CID: 49657885

理论计算性质

• Acid pKa: 15.167072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.075301334
• LogD (pH = 7.4): 1.6985652
• Log P: 2.0473983
• 摩尔折射率: 89.3938 cm^3
• 极化性: 35.05188 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.42174

产品相关信息

• 纯度: 95+%