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

• ChemBase编号: 406671
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(noc(c1)C(C)C)C1N(Cc2nc(oc2)c2ccccc2)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1Cc1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H23N3O2/c1-14(2)19-11-17(22-25-19)18-9-6-10-23(18)12-16-13-24-20(21-16)15-7-4-3-5-8-15/h3-5,7-8,11,13-14,18H,6,9-10,12H2,1-2H3
• InChIKey: QRUDPFYUNSDVHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.06093
• LogD (pH = 7.4): 3.8115969
• Log P: 3.8380768
• 摩尔折射率: 106.8535 cm^3
• 极化性: 37.6058 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.19
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5