5-acetyl-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 433501
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)C2CC2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)C1CC1
• InChI: InChI=1S/C20H24N2O3/c1-12-18(13(2)21-19(12)14(3)23)20(24)22(16-9-10-16)11-15-7-5-6-8-17(15)25-4/h5-8,16,21H,9-11H2,1-4H3
• InChIKey: YSAUFSGKAQGWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-cyclopropyl-N-(2-methoxybenzyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.454325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.57412
• LogD (pH = 7.4): 2.5741167
• Log P: 2.57412
• 摩尔折射率: 98.4468 cm^3
• 极化性: 36.88872 Å^3
• 极化表面积: 62.4 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.03
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6