methyl 3-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetamido}azepane-1-carboxylate

• ChemBase编号: 363713
• 分子式: C17H21FN6O3
• 平均质量: 376.3854432
• 单一同位素质量: 376.16591678
• SMILES: n1n(nnc1c1ccc(cc1)F)CC(=O)NC1CN(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)N1CCCCC(C1)NC(=O)Cn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN6O3/c1-27-17(26)23-9-3-2-4-14(10-23)19-15(25)11-24-21-16(20-22-24)12-5-7-13(18)8-6-12/h5-8,14H,2-4,9-11H2,1H3,(H,19,25)
• InChIKey: PTTXCRVWQAEQBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetamido}azepane-1-carboxylate
• IUPAC传统名: methyl 3-{2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]acetamido}azepane-1-carboxylate
• 别名: methyl 3-({[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}amino)azepane-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.285537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0802996
• LogD (pH = 7.4): 2.0802996
• Log P: 2.0802996
• 摩尔折射率: 117.3822 cm^3
• 极化性: 36.244087 Å^3
• 极化表面积: 102.24 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.83
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5