3-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-(2-methylpropyl)-1,2,4-oxadiazole

• ChemBase编号: 421066
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)CC(C)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(Cc1onc(n1)CN1CCc2c(C1)c(no2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H21ClN4O2/c1-12(2)9-18-21-17(22-26-18)11-24-8-7-16-15(10-24)19(23-25-16)13-3-5-14(20)6-4-13/h3-6,12H,7-11H2,1-2H3
• InChIKey: JFXQRDYVVXATNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-(2-methylpropyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-(2-methylpropyl)-1,2,4-oxadiazole
• 别名: 3-(4-chlorophenyl)-5-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0742865
• LogD (pH = 7.4): 4.2813215
• Log P: 4.2847176
• 摩尔折射率: 101.8658 cm^3
• 极化性: 39.20476 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: 3.36
• LOG S: -3.78
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5