2-(adamantan-1-yl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 779574
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(nnc(o1)CC)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)CC
• Canonical SMILES: CCN(C(=O)CC12CC3CC(C2)CC(C1)C3)Cc1nnc(o1)CC
• InChI: InChI=1S/C19H29N3O2/c1-3-16-20-21-17(24-16)12-22(4-2)18(23)11-19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,3-12H2,1-2H3
• InChIKey: WHDGAFDAAGCJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(1-adamantyl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.912307
• LogD (pH = 7.4): 1.912308
• Log P: 1.912308
• 摩尔折射率: 93.2345 cm^3
• 极化性: 35.697834 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.22
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6