4-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 546043
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: c1(C2N(Cc3ncc[nH]3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1[nH]ccn1)C
• InChI: InChI=1S/C13H18N4O/c1-9-13(10(2)18-16-9)11-4-3-7-17(11)8-12-14-5-6-15-12/h5-6,11H,3-4,7-8H2,1-2H3,(H,14,15)
• InChIKey: VXDWJDUFHRWTJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6231703
• LogD (pH = 7.4): 0.64130527
• Log P: 0.75485355
• 摩尔折射率: 69.8895 cm^3
• 极化性: 26.252386 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -0.51
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3