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

• ChemBase编号: 856739
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1nc([nH]n1)c1c(CN(Cc2occc2)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nnn[nH]1)Cc1ccco1
• InChI: InChI=1S/C14H15N5O/c1-19(10-12-6-4-8-20-12)9-11-5-2-3-7-13(11)14-15-17-18-16-14/h2-8H,9-10H2,1H3,(H,15,16,17,18)
• InChIKey: KODPLJOLZPNMCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(methyl){[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: (furan-2-ylmethyl)(methyl){[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: (2-furylmethyl)methyl[2-(1H-tetrazol-5-yl)benzyl]amine

理论计算性质

JChem

• Acid pKa: 4.182436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04861282
• LogD (pH = 7.4): 0.029400522
• Log P: -0.033314724
• 摩尔折射率: 88.9664 cm^3
• 极化性: 29.165102 Å^3
• 极化表面积: 70.84 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: 1.47
• LOG S: -1.42
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5