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

• ChemBase编号: 865277
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1c(noc1CN1C[C@@H](NC(=O)C)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CC[C@@H](C1)NC(=O)C
• InChI: InChI=1S/C17H20N4O4/c1-11(22)18-14-7-8-21(9-14)10-15-19-16(20-25-15)12-3-5-13(6-4-12)17(23)24-2/h3-6,14H,7-10H2,1-2H3,(H,18,22)/t14-/m0/s1
• InChIKey: FYZLGMCRRBXOHD-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.980035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1696927
• LogD (pH = 7.4): 1.2714071
• Log P: 1.3414098
• 摩尔折射率: 101.9404 cm^3
• 极化性: 35.07502 Å^3
• 极化表面积: 97.56 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: 7
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.37
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6