N-{4-[1-(cyclopent-3-en-1-yl)-4-phenyl-1H-imidazol-5-yl]phenyl}acetamide

• ChemBase编号: 328473
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(NC(=O)C)cc1)C1CC=CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1c(ncn1C1CC=CC1)c1ccccc1
• InChI: InChI=1S/C22H21N3O/c1-16(26)24-19-13-11-18(12-14-19)22-21(17-7-3-2-4-8-17)23-15-25(22)20-9-5-6-10-20/h2-8,11-15,20H,9-10H2,1H3,(H,24,26)
• InChIKey: GONRSTXKTACNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[1-(cyclopent-3-en-1-yl)-4-phenyl-1H-imidazol-5-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[3-(cyclopent-3-en-1-yl)-5-phenylimidazol-4-yl]phenyl}acetamide
• 别名: N-[4-(1-cyclopent-3-en-1-yl-4-phenyl-1H-imidazol-5-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.157702
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.668676
• LogD (pH = 7.4): 3.9049134
• Log P: 3.9092445
• 摩尔折射率: 106.0802 cm^3
• 极化性: 42.194016 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.92
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4