N-(1,2-oxazol-3-ylmethyl)-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide

• ChemBase编号: 642766
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C12(n3ncnc3)CC3(C(=O)NCc4nocc4)CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C1)CC(C2)(C3)n1cncn1)NCc1nocc1
• InChI: InChI=1S/C17H21N5O2/c23-15(19-8-14-1-2-24-21-14)16-4-12-3-13(5-16)7-17(6-12,9-16)22-11-18-10-20-22/h1-2,10-13H,3-9H2,(H,19,23)
• InChIKey: XEDFVARSONCLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.258804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8847416
• LogD (pH = 7.4): 0.88495296
• Log P: 0.88495624
• 摩尔折射率: 98.1959 cm^3
• 极化性: 33.010086 Å^3
• 极化表面积: 85.84 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: 1
• Log P: -0.42
• LOG S: -2.54
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4