N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase编号: 343925
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: n1(cc(cc1)CC(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)Cc2ccn(c2)C)ccc1OC
• InChI: InChI=1S/C16H20N2O3/c1-18-7-6-13(11-18)9-16(19)17-10-12-4-5-14(20-2)15(8-12)21-3/h4-8,11H,9-10H2,1-3H3,(H,17,19)
• InChIKey: AUUHUIWRQRCVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.31842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7404183
• LogD (pH = 7.4): 1.7404183
• Log P: 1.7404183
• 摩尔折射率: 81.279 cm^3
• 极化性: 31.15584 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.29
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4