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

• ChemBase编号: 781902
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: c1(C2N(Cc3oc(cc3)CC)CCC2)c(onc1C)C
• Canonical SMILES: CCc1ccc(o1)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C16H22N2O2/c1-4-13-7-8-14(19-13)10-18-9-5-6-15(18)16-11(2)17-20-12(16)3/h7-8,15H,4-6,9-10H2,1-3H3
• InChIKey: XJIDCIHUKYPMFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.017061096
• LogD (pH = 7.4): 1.7565618
• Log P: 2.5824876
• 摩尔折射率: 79.6723 cm^3
• 极化性: 29.901299 Å^3
• 极化表面积: 42.41 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: 2.99
• LOG S: -2.75
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 4