3-[(5-cyclopentyl-4-phenyl-1H-imidazol-1-yl)methyl]-N-methylbenzamide

• ChemBase编号: 780407
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: n1(c(c(nc1)c1ccccc1)C1CCCC1)Cc1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)Cn1cnc(c1C1CCCC1)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-24-23(27)20-13-7-8-17(14-20)15-26-16-25-21(18-9-3-2-4-10-18)22(26)19-11-5-6-12-19/h2-4,7-10,13-14,16,19H,5-6,11-12,15H2,1H3,(H,24,27)
• InChIKey: XYGFIRQLFHHWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopentyl-4-phenyl-1H-imidazol-1-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 3-[(5-cyclopentyl-4-phenylimidazol-1-yl)methyl]-N-methylbenzamide
• 别名: 3-[(5-cyclopentyl-4-phenyl-1H-imidazol-1-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.874191
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.874625
• LogD (pH = 7.4): 4.404911
• Log P: 4.422785
• 摩尔折射率: 108.8065 cm^3
• 极化性: 42.565384 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.33
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5