N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 559349
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCC1=CCCCC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCC1=CCCCC1
• InChI: InChI=1S/C17H27N3O/c1-13(2)16-18-11-12-20(16)14(3)17(21)19-10-9-15-7-5-4-6-8-15/h7,11-14H,4-6,8-10H2,1-3H3,(H,19,21)
• InChIKey: SEIZWLXTLLLTMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.6634445
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0331378
• LogD (pH = 7.4): 2.851213
• Log P: 2.9838386
• 摩尔折射率: 86.122 cm^3
• 极化性: 33.08249 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.78
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6