N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine

• ChemBase编号: 589843
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(nnc(n1)C)C12CC3(NCc4nc(no4)c4occc4)CC(C1)CC(C2)C3
• Canonical SMILES: Cc1nnn(n1)C12CC3CC(C1)CC(C2)(C3)NCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H23N7O2/c1-12-22-25-26(23-12)19-8-13-5-14(9-19)7-18(6-13,11-19)20-10-16-21-17(24-28-16)15-3-2-4-27-15/h2-4,13-14,20H,5-11H2,1H3
• InChIKey: FPGMDFKSBCKDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine
• IUPAC传统名: N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-amine
• 别名: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(5-methyl-2H-tetrazol-2-yl)adamantan-1-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2840362
• LogD (pH = 7.4): 1.4677111
• Log P: 2.1869237
• 摩尔折射率: 123.8946 cm^3
• 极化性: 38.586037 Å^3
• 极化表面积: 107.69 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: 8
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.28
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 5