N-[2-(4-methoxyphenoxy)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)aniline

• ChemBase编号: 528552
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nnn[nH]1)c1c(NCCOc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)OCCNc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C16H17N5O2/c1-22-12-6-8-13(9-7-12)23-11-10-17-15-5-3-2-4-14(15)16-18-20-21-19-16/h2-9,17H,10-11H2,1H3,(H,18,19,20,21)
• InChIKey: RDTFBKLPWUTRBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenoxy)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)aniline
• IUPAC传统名: N-[2-(4-methoxyphenoxy)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)aniline
• 别名: N-[2-(4-methoxyphenoxy)ethyl]-2-(1H-tetrazol-5-yl)aniline

理论计算性质

JChem

• Acid pKa: 4.243459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0909727
• LogD (pH = 7.4): 0.6130987
• Log P: 2.0863228
• 摩尔折射率: 100.6294 cm^3
• 极化性: 33.274532 Å^3
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.5
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 7