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

• ChemBase编号: 689740
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: n1oc(cc1C)CNC(=O)CC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1onc(c1)C
• InChI: InChI=1S/C17H24N2O2/c1-11-2-15(21-19-11)10-18-16(20)9-17-6-12-3-13(7-17)5-14(4-12)8-17/h2,12-14H,3-10H2,1H3,(H,18,20)
• InChIKey: QAXYIECQXIEPEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 31.04096 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.708019
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8695292
• LogD (pH = 7.4): 1.8695337
• Log P: 1.8695339
• 摩尔折射率: 80.18 cm^3

Provided by Chembridge

• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.42