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

• ChemBase编号: 523016
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(onc1CC)CN1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: CCc1noc(n1)CN1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C17H22N4O2/c1-2-15-19-16(23-20-15)11-21-7-6-13(10-21)8-12-4-3-5-14(9-12)17(18)22/h3-5,9,13H,2,6-8,10-11H2,1H3,(H2,18,22)
• InChIKey: ABOZLCQVXLAKPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.607195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08591956
• LogD (pH = 7.4): 1.7599577
• Log P: 2.1640065
• 摩尔折射率: 89.5821 cm^3
• 极化性: 33.247673 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.81
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6