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

• ChemBase编号: 532677
• 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)C(C)(C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C19H21ClN4O2/c1-19(2,3)18-21-16(22-26-18)11-24-9-8-15-14(10-24)17(23-25-15)12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3
• InChIKey: URFHXJMBIYCBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-3-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-tert-butyl-3-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(4-chlorophenyl)-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): 4.491329
• LogD (pH = 7.4): 4.6800976
• Log P: 4.683123
• 摩尔折射率: 101.7917 cm^3
• 极化性: 39.20434 Å^3
• 极化表面积: 68.19 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: 3.17
• LOG S: -3.62
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4