({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amine

• ChemBase编号: 829132
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(nnn[nH]1)C(NCc1c(c(OC)ccc1)OCCn1cncc1)C
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CNC(c1nnn[nH]1)C
• InChI: InChI=1S/C16H21N7O2/c1-12(16-19-21-22-20-16)18-10-13-4-3-5-14(24-2)15(13)25-9-8-23-7-6-17-11-23/h3-7,11-12,18H,8-10H2,1-2H3,(H,19,20,21,22)
• InChIKey: SBUPHIKFXZWTOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amine
• IUPAC传统名: ({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amine
• 别名: N-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-1-(1H-tetrazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 2.9690082
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5286009
• LogD (pH = 7.4): -0.9962304
• Log P: -1.0990977
• 摩尔折射率: 94.867 cm^3
• 极化性: 35.2756 Å^3
• 极化表面积: 102.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.92
• LOG S: -1.22
• 极化表面积: 102.77 Å^2
• 可自由旋转的化学键: 9