N-(adamantan-1-yl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 783309
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N3O3/c24-16-1-3-23(4-2-16)12-17-8-18(22-26-17)19(25)21-20-9-13-5-14(10-20)7-15(6-13)11-20/h8,13-16,24H,1-7,9-12H2,(H,21,25)
• InChIKey: MEQDJAJGIKPMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-1-adamantyl-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.462095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3154452
• LogD (pH = 7.4): 0.95671034
• Log P: 1.0688218
• 摩尔折射率: 98.8644 cm^3
• 极化性: 37.87646 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.39
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4