2-(cyclohexylmethyl)-4-(1H-imidazole-5-carbonyl)morpholine

• ChemBase编号: 536675
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C(=O)(c1[nH]cnc1)N1CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(c1[nH]cnc1)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C15H23N3O2/c19-15(14-9-16-11-17-14)18-6-7-20-13(10-18)8-12-4-2-1-3-5-12/h9,11-13H,1-8,10H2,(H,16,17)
• InChIKey: IULOFYADUPSAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-(1H-imidazole-5-carbonyl)morpholine
• IUPAC传统名: 2-(cyclohexylmethyl)-4-(3H-imidazole-4-carbonyl)morpholine
• 别名: 2-(cyclohexylmethyl)-4-(1H-imidazol-5-ylcarbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 9.442432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2518277
• LogD (pH = 7.4): 1.3889602
• Log P: 1.3949342
• 摩尔折射率: 76.9298 cm^3
• 极化性: 29.490746 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.4
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3