N-(4-acetamidophenyl)-4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide

• ChemBase编号: 735887
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(Cc2ccc(C(=O)Nc3ccc(NC(=O)C)cc3)cc2)C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1Cc1ccc(cc1)C(=O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H25N3O2/c1-3-21-5-4-14-25(21)15-17-6-8-18(9-7-17)22(27)24-20-12-10-19(11-13-20)23-16(2)26/h4-13,21H,3,14-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: ZIFHQIURSHOIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-acetamidophenyl)-4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide
• IUPAC传统名: N-(4-acetamidophenyl)-4-[(2-ethyl-2,5-dihydropyrrol-1-yl)methyl]benzamide
• 别名: N-[4-(acetylamino)phenyl]-4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.86446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4606959
• LogD (pH = 7.4): 2.1409023
• Log P: 3.539026
• 摩尔折射率: 112.2896 cm^3
• 极化性: 41.264484 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.9
• LOG S: -4.33
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6