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

• ChemBase编号: 609283
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(C2N(Cc3n(ccn3)CCOC)CCC2)c(onc1C)C
• Canonical SMILES: COCCn1ccnc1CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C16H24N4O2/c1-12-16(13(2)22-18-12)14-5-4-7-20(14)11-15-17-6-8-19(15)9-10-21-3/h6,8,14H,4-5,7,9-11H2,1-3H3
• InChIKey: LFSLWRWMQJOTSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45818183
• LogD (pH = 7.4): 0.81779855
• Log P: 0.93155414
• 摩尔折射率: 85.8297 cm^3
• 极化性: 32.39538 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.17
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6