N-(cyclohex-1-en-1-ylmethyl)-3-(2-methyl-1H-imidazol-1-yl)butanamide

• ChemBase编号: 835388
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: n1(c(ncc1)C)C(CC(=O)NCC1=CCCCC1)C
• Canonical SMILES: O=C(CC(n1ccnc1C)C)NCC1=CCCCC1
• InChI: InChI=1S/C15H23N3O/c1-12(18-9-8-16-13(18)2)10-15(19)17-11-14-6-4-3-5-7-14/h6,8-9,12H,3-5,7,10-11H2,1-2H3,(H,17,19)
• InChIKey: SSTGQIDIPXNEGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-3-(2-methyl-1H-imidazol-1-yl)butanamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-3-(2-methylimidazol-1-yl)butanamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-3-(2-methyl-1H-imidazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.786729
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5273338
• LogD (pH = 7.4): 1.3025687
• Log P: 1.5364786
• 摩尔折射率: 76.7899 cm^3
• 极化性: 29.399223 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: 1.73
• LOG S: -2.58
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5