methyl 2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 543273
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2nc(co2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4O4/c1-24-18(23)13-11-25-15(19-13)10-22-9-5-8-14(22)17-20-16(21-26-17)12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3
• InChIKey: XXDAGUQTWINILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7888927
• LogD (pH = 7.4): 3.1255436
• Log P: 2.732078
• 摩尔折射率: 103.5435 cm^3
• 极化性: 35.767006 Å^3
• 极化表面积: 94.49 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: 2.39
• LOG S: -2.82
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6