N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]furan-3-carboxamide

• ChemBase编号: 709011
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(nnc(n1)C)C12CC3(NC(=O)c4cocc4)CC(C2)CC(C1)C3
• Canonical SMILES: Cc1nnn(n1)C12CC3CC(C1)CC(C2)(C3)NC(=O)c1cocc1
• InChI: InChI=1S/C17H21N5O2/c1-11-19-21-22(20-11)17-7-12-4-13(8-17)6-16(5-12,10-17)18-15(23)14-2-3-24-9-14/h2-3,9,12-13H,4-8,10H2,1H3,(H,18,23)
• InChIKey: WAHWEGXFIWSFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]furan-3-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]furan-3-carboxamide
• 别名: N-[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.268564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4534218
• LogD (pH = 7.4): 1.453422
• Log P: 1.453422
• 摩尔折射率: 99.39 cm^3
• 极化性: 32.741615 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.02
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3