methyl 4-[5-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 323838
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: n1c(noc1CN1CC=CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CC=CC1
• InChI: InChI=1S/C15H15N3O3/c1-20-15(19)12-6-4-11(5-7-12)14-16-13(21-17-14)10-18-8-2-3-9-18/h2-7H,8-10H2,1H3
• InChIKey: CLPIWGVNJQWGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-(2,5-dihydropyrrol-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3762692
• LogD (pH = 7.4): 2.5790422
• Log P: 2.6713264
• 摩尔折射率: 90.3298 cm^3
• 极化性: 29.906809 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.11
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5