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

• ChemBase编号: 662815
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(CC(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)nonc1C
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cc1nonc1C
• InChI: InChI=1S/C17H20N4O3/c1-11-15(20-24-19-11)9-16(22)21-6-5-13(10-21)7-12-3-2-4-14(8-12)17(18)23/h2-4,8,13H,5-7,9-10H2,1H3,(H2,18,23)
• InChIKey: HYIDNVJDMJRYGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.557252
• LogD (pH = 7.4): 0.55725265
• Log P: 0.55725265
• 摩尔折射率: 89.3583 cm^3
• 极化性: 33.05561 Å^3
• 极化表面积: 102.32 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.95
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5