methyl 4-(5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 332962
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(noc1CN1CC(CC1)COC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COCC1CCN(C1)Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C17H21N3O4/c1-22-11-12-7-8-20(9-12)10-15-18-16(19-24-15)13-3-5-14(6-4-13)17(21)23-2/h3-6,12H,7-11H2,1-2H3
• InChIKey: ULMGQBUPUTUFQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0662719
• LogD (pH = 7.4): 1.683816
• Log P: 2.2704048
• 摩尔折射率: 100.5739 cm^3
• 极化性: 34.53785 Å^3
• 极化表面积: 77.69 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: 7
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.72
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5