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

• ChemBase编号: 587837
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(noc1CN1C(c2n(ccn2)C)CCCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C20H23N5O3/c1-24-12-10-21-19(24)16-5-3-4-11-25(16)13-17-22-18(23-28-17)14-6-8-15(9-7-14)20(26)27-2/h6-10,12,16H,3-5,11,13H2,1-2H3
• InChIKey: CFEKUHAOWLZVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[2-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[2-(1-methyl-1H-imidazol-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): 2.4781344
• LogD (pH = 7.4): 3.2173555
• Log P: 3.2447238
• 摩尔折射率: 115.6586 cm^3
• 极化性: 40.1635 Å^3
• 极化表面积: 86.28 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: 8
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.43
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5