methyl 2-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}methyl)-1,3-oxazole-4-carboxylate

• ChemBase编号: 350848
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(nc(oc1)CN1C(CCc2n(ccn2)C)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C17H24N4O3/c1-20-10-8-18-15(20)7-6-13-5-3-4-9-21(13)11-16-19-14(12-24-16)17(22)23-2/h8,10,12-13H,3-7,9,11H2,1-2H3
• InChIKey: SFEUCENUACLFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}methyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-({2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}methyl)-1,3-oxazole-4-carboxylate
• 别名: methyl 2-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}methyl)-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1364323
• LogD (pH = 7.4): 1.1971846
• Log P: 1.4576805
• 摩尔折射率: 89.3481 cm^3
• 极化性: 34.39661 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.41
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7