4-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-imidazol-2-yl}benzamide

• ChemBase编号: 502450
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(n(ccn1)CCC1=CCCCC1)c1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nccn1CCC1=CCCCC1
• InChI: InChI=1S/C18H21N3O/c19-17(22)15-6-8-16(9-7-15)18-20-11-13-21(18)12-10-14-4-2-1-3-5-14/h4,6-9,11,13H,1-3,5,10,12H2,(H2,19,22)
• InChIKey: HYLJDZLMLBTILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-imidazol-2-yl}benzamide
• IUPAC传统名: 4-{1-[2-(cyclohex-1-en-1-yl)ethyl]imidazol-2-yl}benzamide
• 别名: 4-[1-(2-cyclohex-1-en-1-ylethyl)-1H-imidazol-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.2067585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4671717
• LogD (pH = 7.4): 3.0105238
• Log P: 3.0291812
• 摩尔折射率: 99.3625 cm^3
• 极化性: 33.930786 Å^3
• 极化表面积: 60.91 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: 3.82
• LOG S: -4.62
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 5