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

• ChemBase编号: 638086
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C1(C(=O)NC23CC4CC(C2)CC(C3)C4)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc(c1)F)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H25FN2O2/c22-17-3-1-2-13(7-17)8-18-9-19(26-24-18)20(25)23-21-10-14-4-15(11-21)6-16(5-14)12-21/h1-3,7,14-16,19H,4-6,8-12H2,(H,23,25)
• InChIKey: PIMMQGUKBZIVPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.476485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.60339
• LogD (pH = 7.4): 3.607135
• Log P: 3.6071832
• 摩尔折射率: 95.743 cm^3
• 极化性: 37.335526 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -4.95
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 4