1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 329183
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCC(c2nc(no2)C(C)C)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H22N4O3/c1-13(2)18-21-19(27-23-18)15-8-10-24(11-9-15)20(25)16-12-17(26-22-16)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3
• InChIKey: WTUISFXMYUZZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5490649
• LogD (pH = 7.4): 3.5490649
• Log P: 3.5490649
• 摩尔折射率: 101.6923 cm^3
• 极化性: 38.74383 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.84
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4