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

• ChemBase编号: 572425
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: n1c(noc1CN1CC(C(=O)c2n(ccn2)C)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H23N5O4/c1-25-11-9-22-20(25)18(27)16-4-3-10-26(12-16)13-17-23-19(24-30-17)14-5-7-15(8-6-14)21(28)29-2/h5-9,11,16H,3-4,10,12-13H2,1-2H3
• InChIKey: DAOOGUXMZDXJPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7925005
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4487631
• LogD (pH = 7.4): 2.5444496
• Log P: 2.612258
• 摩尔折射率: 121.3539 cm^3
• 极化性: 42.093136 Å^3
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.87
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 6