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

• ChemBase编号: 603977
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(onc1CN1CC(Cc2cc(C(=O)N)ccc2)CC1)C(C)(C)C
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-19(2,3)18-21-16(22-25-18)12-23-8-7-14(11-23)9-13-5-4-6-15(10-13)17(20)24/h4-6,10,14H,7-9,11-12H2,1-3H3,(H2,20,24)
• InChIKey: UORLOKLJFRVMSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(5-tert-butyl-1,2,4-oxadiazol-3-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): 1.9893886
• LogD (pH = 7.4): 3.1970482
• Log P: 3.2905822
• 摩尔折射率: 98.6576 cm^3
• 极化性: 36.923084 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: 2.23
• LOG S: -3.6
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6