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

• ChemBase编号: 554176
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(onc1C(C)C)C1N(Cc2cc(no2)C2CCCCC2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1onc(c1)C1CCCCC1)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)18-20-19(25-22-18)17-9-6-10-23(17)12-15-11-16(21-24-15)14-7-4-3-5-8-14/h11,13-14,17H,3-10,12H2,1-2H3
• InChIKey: MVTVJBMQOWUFCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5963368
• LogD (pH = 7.4): 4.3537498
• Log P: 4.380738
• 摩尔折射率: 97.3817 cm^3
• 极化性: 36.716606 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.98
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5