N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 699958
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NC(c2ccc(cc2)F)CO)cc1
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C18H18FN5O2/c1-12-21-22-23-24(12)16-8-2-13(3-9-16)10-18(26)20-17(11-25)14-4-6-15(19)7-5-14/h2-9,17,25H,10-11H2,1H3,(H,20,26)
• InChIKey: XVRAGZSDFSTTQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.434838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4250565
• LogD (pH = 7.4): 1.4250532
• Log P: 1.4250567
• 摩尔折射率: 96.2516 cm^3
• 极化性: 35.893085 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 0.99
• LOG S: -2.64
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6