4-(3-hydroxy-3-methylbutyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide

• ChemBase编号: 600005
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(nnn[nH]1)C(NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H21N5O2/c1-10(13-17-19-20-18-13)16-14(21)12-6-4-11(5-7-12)8-9-15(2,3)22/h4-7,10,22H,8-9H2,1-3H3,(H,16,21)(H,17,18,19,20)
• InChIKey: RWAWOEQBQRPTIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0460577
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.093094364
• LogD (pH = 7.4): -0.27135566
• Log P: 1.3327876
• 摩尔折射率: 85.9561 cm^3
• 极化性: 31.284336 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.58
• LOG S: -1.91
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6