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

• ChemBase编号: 838243
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: n1(c(nnn1)CNC(=O)C(c1ccc(cc1)F)N(C)C)c1ccccc1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1nnnn1c1ccccc1)C
• InChI: InChI=1S/C18H19FN6O/c1-24(2)17(13-8-10-14(19)11-9-13)18(26)20-12-16-21-22-23-25(16)15-6-4-3-5-7-15/h3-11,17H,12H2,1-2H3,(H,20,26)
• InChIKey: JNTFAPXEBCHENJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.158123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47627708
• LogD (pH = 7.4): 1.8494974
• Log P: 1.9990815
• 摩尔折射率: 98.2404 cm^3
• 极化性: 36.854034 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.77
• LOG S: -4.15
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6