N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,5-dimethyladamantane-1-carboxamide

• ChemBase编号: 508226
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: n1c(onc1CC)C(NC(=O)C12CC3(CC(C1)(CC(C2)C3)C)C)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C)C
• InChI: InChI=1S/C19H29N3O2/c1-5-14-21-15(24-22-14)12(2)20-16(23)19-8-13-6-17(3,10-19)9-18(4,7-13)11-19/h12-13H,5-11H2,1-4H3,(H,20,23)
• InChIKey: JDGQVMZGWLAKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,5-dimethyladamantane-1-carboxamide
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,5-dimethyladamantane-1-carboxamide
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,5-dimethyladamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.568423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9260664
• LogD (pH = 7.4): 3.9260757
• Log P: 3.9260786
• 摩尔折射率: 92.3583 cm^3
• 极化性: 35.697376 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.27
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4