N-[(2-ethoxy-3-methoxyphenyl)methyl]-N,1-dimethyl-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 842626
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(Cc1c(c(OC)ccc1)OCC)C
• Canonical SMILES: CCOc1c(cccc1OC)CN(C(=O)c1ccc(n1C)c1ccccc1)C
• InChI: InChI=1S/C23H26N2O3/c1-5-28-22-18(12-9-13-21(22)27-4)16-24(2)23(26)20-15-14-19(25(20)3)17-10-7-6-8-11-17/h6-15H,5,16H2,1-4H3
• InChIKey: RPCZHLVSWKQSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N,1-dimethyl-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N,1-dimethyl-5-phenylpyrrole-2-carboxamide
• 别名: N-(2-ethoxy-3-methoxybenzyl)-N,1-dimethyl-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8279645
• LogD (pH = 7.4): 3.8279645
• Log P: 3.8279645
• 摩尔折射率: 111.7641 cm^3
• 极化性: 43.744026 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.53
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7