methyl 4-(5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 668038
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: n1c(noc1CN1C(c2nccs2)CCCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C19H20N4O3S/c1-25-19(24)14-7-5-13(6-8-14)17-21-16(26-22-17)12-23-10-3-2-4-15(23)18-20-9-11-27-18/h5-9,11,15H,2-4,10,12H2,1H3
• InChIKey: KWWLTMKKBDDROW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2022314
• LogD (pH = 7.4): 3.735647
• Log P: 3.7492387
• 摩尔折射率: 113.0155 cm^3
• 极化性: 39.382984 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5