4-[3-(5-cyclopentyl-4-phenyl-1H-imidazol-1-yl)propyl]-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 581997
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: n1c(c(n(c1)CCCc1c(onc1C)C)C1CCCC1)c1ccccc1
• Canonical SMILES: Cc1onc(c1CCCn1cnc(c1C1CCCC1)c1ccccc1)C
• InChI: InChI=1S/C22H27N3O/c1-16-20(17(2)26-24-16)13-8-14-25-15-23-21(18-9-4-3-5-10-18)22(25)19-11-6-7-12-19/h3-5,9-10,15,19H,6-8,11-14H2,1-2H3
• InChIKey: CHWUPYJOGACMPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-cyclopentyl-4-phenyl-1H-imidazol-1-yl)propyl]-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-[3-(5-cyclopentyl-4-phenylimidazol-1-yl)propyl]-3,5-dimethyl-1,2-oxazole
• 别名: 4-[3-(5-cyclopentyl-4-phenyl-1H-imidazol-1-yl)propyl]-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2093463
• LogD (pH = 7.4): 4.757787
• Log P: 4.7771754
• 摩尔折射率: 105.3706 cm^3
• 极化性: 40.983986 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.4
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 6