2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide

• ChemBase编号: 816402
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c(nnn1)N)CC(=O)Nc1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: O=C(Cn1nnnc1N)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C18H20N6O2/c19-18-21-22-23-24(18)13-17(25)20-15-10-4-5-11-16(15)26-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,20,25)(H2,19,21,23)
• InChIKey: VZNZJNZKQTYMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.8456335
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.420352
• LogD (pH = 7.4): 2.420338
• Log P: 2.4203527
• 摩尔折射率: 112.502 cm^3
• 极化性: 36.73654 Å^3
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.66
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 8