2-(adamantan-1-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase编号: 744271
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: n1c(cc(o1)C(C)C)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CC(c1onc(c1)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)C)C
• InChI: InChI=1S/C20H30N2O2/c1-13(2)18-7-17(21-24-18)12-22(3)19(23)11-20-8-14-4-15(9-20)6-16(5-14)10-20/h7,13-16H,4-6,8-12H2,1-3H3
• InChIKey: PMOYIZKROPPKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(1-adamantyl)-N-[(5-isopropylisoxazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2103655
• LogD (pH = 7.4): 3.210367
• Log P: 3.210367
• 摩尔折射率: 94.2308 cm^3
• 极化性: 36.558826 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.53
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5