4-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 370622
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C2N(Cc3ccc(n4cncc4)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc(cc1)n1ccnc1)C
• InChI: InChI=1S/C19H22N4O/c1-14-19(15(2)24-21-14)18-4-3-10-22(18)12-16-5-7-17(8-6-16)23-11-9-20-13-23/h5-9,11,13,18H,3-4,10,12H2,1-2H3
• InChIKey: BOANAYBNRUKTEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-(1-{[4-(imidazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
• 别名: 4-{1-[4-(1H-imidazol-1-yl)benzyl]pyrrolidin-2-yl}-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9387454
• LogD (pH = 7.4): 1.1812748
• Log P: 2.5633216
• 摩尔折射率: 105.5561 cm^3
• 极化性: 36.51808 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.4
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4