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

• ChemBase编号: 453978
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C12(C(=O)N(CCc3nc(on3)C)C)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: Cc1onc(n1)CCN(C(=O)C12CC3CC(C2)(CC(C1)(C3)C)C)C
• InChI: InChI=1S/C19H29N3O2/c1-13-20-15(21-24-13)5-6-22(4)16(23)19-9-14-7-17(2,11-19)10-18(3,8-14)12-19/h14H,5-12H2,1-4H3
• InChIKey: FXYUFSGCNKSRCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1789439
• LogD (pH = 7.4): 3.1789796
• Log P: 3.17898
• 摩尔折射率: 92.8336 cm^3
• 极化性: 35.69905 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.38
• LOG S: -3.65
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4