{[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 463562
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: C12(c3nc(cs3)CNCc3nnc(o3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cc1nnc(o1)CNCc1csc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H24N4OS/c1-11-21-22-16(23-11)9-19-8-15-10-24-17(20-15)18-5-12-2-13(6-18)4-14(3-12)7-18/h10,12-14,19H,2-9H2,1H3
• InChIKey: XCZJZZFHHFNVIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-[2-(1-adamantyl)-1,3-thiazol-4-yl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7031759
• LogD (pH = 7.4): 1.8970618
• Log P: 1.9001901
• 摩尔折射率: 93.4834 cm^3
• 极化性: 35.947895 Å^3
• 极化表面积: 63.84 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.61
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5