3-ethyl-5-hydroxy-N-methyl-N-(1,2-oxazol-5-ylmethyl)adamantane-1-carboxamide

• ChemBase编号: 608697
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C12(C(=O)N(Cc3oncc3)C)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)N(Cc1ccno1)C
• InChI: InChI=1S/C18H26N2O3/c1-3-16-6-13-7-17(10-16,12-18(22,8-13)11-16)15(21)20(2)9-14-4-5-19-23-14/h4-5,13,22H,3,6-12H2,1-2H3
• InChIKey: LFAIDDYLGRZNIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-hydroxy-N-methyl-N-(1,2-oxazol-5-ylmethyl)adamantane-1-carboxamide
• IUPAC传统名: 3-ethyl-5-hydroxy-N-methyl-N-(1,2-oxazol-5-ylmethyl)adamantane-1-carboxamide
• 别名: 3-ethyl-5-hydroxy-N-(isoxazol-5-ylmethyl)-N-methyladamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.718275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4585965
• LogD (pH = 7.4): 1.4586138
• Log P: 1.458614
• 摩尔折射率: 86.6942 cm^3
• 极化性: 33.598377 Å^3
• 极化表面积: 66.57 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: 1.49
• LOG S: -2.79
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4