[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 472053
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2noc(c2)C2CC2)C)cc1
• Canonical SMILES: CN(Cc1noc(c1)C1CC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C16H18N6O/c1-22(10-14-8-15(23-19-14)12-6-7-12)9-11-2-4-13(5-3-11)16-17-20-21-18-16/h2-5,8,12H,6-7,9-10H2,1H3,(H,17,18,20,21)
• InChIKey: IWMQJDUHXWYSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-methyl-N-[4-(2H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 7.4771304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7406981
• LogD (pH = 7.4): 2.5017028
• Log P: 2.5706894
• 摩尔折射率: 99.8384 cm^3
• 极化性: 33.000732 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.32
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6