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

• ChemBase编号: 327960
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: n1c(onc1C(C)C)C1N(Cc2nc(co2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C15H20N4O4/c1-9(2)13-17-14(23-18-13)11-5-4-6-19(11)7-12-16-10(8-22-12)15(20)21-3/h8-9,11H,4-7H2,1-3H3
• InChIKey: JZILHNCDKODXGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[2-(3-isopropyl-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): 2.3245916
• LogD (pH = 7.4): 2.4721239
• Log P: 2.07437
• 摩尔折射率: 81.9582 cm^3
• 极化性: 31.013355 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: 0.76
• LOG S: -1.18
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6