2-[5-(6-methylhept-5-en-2-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

• ChemBase编号: 637598
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1(c(c(nc1)c1ccccc1)C(CCC=C(C)C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cnc(c1C(CCC=C(C)C)C)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-14(2)8-7-9-15(3)19-18(16-10-5-4-6-11-16)21-13-22(19)12-17(20)23/h4-6,8,10-11,13,15H,7,9,12H2,1-3H3,(H2,20,23)
• InChIKey: QPALOZDRCLKJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(6-methylhept-5-en-2-yl)-4-phenyl-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(6-methylhept-5-en-2-yl)-4-phenylimidazol-1-yl]acetamide
• 别名: 2-[5-(1,5-dimethylhex-4-en-1-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.12364
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9880693
• LogD (pH = 7.4): 3.5119681
• Log P: 3.529339
• 摩尔折射率: 94.5284 cm^3
• 极化性: 37.441597 Å^3
• 极化表面积: 60.91 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: 2
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.6
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 7