5-methyl-3-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole

• ChemBase编号: 850073
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(noc(c1)C)C1N(Cc2nc(oc2)C(C)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1coc(n1)C(C)C
• InChI: InChI=1S/C15H21N3O2/c1-10(2)15-16-12(9-19-15)8-18-6-4-5-14(18)13-7-11(3)20-17-13/h7,9-10,14H,4-6,8H2,1-3H3
• InChIKey: ZYTLUQBXJZFMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 3-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-5-methyl-1,2-oxazole
• 别名: 3-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8040603
• LogD (pH = 7.4): 2.2811732
• Log P: 2.2923982
• 摩尔折射率: 76.3984 cm^3
• 极化性: 29.109547 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -0.87
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4