3-fluoro-2-methoxy-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 537280
• 分子式: C13H15FN4O2
• 平均质量: 278.2822032
• 单一同位素质量: 278.11790396
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1c(c(F)ccc1)OC)C
• Canonical SMILES: COc1c(F)cccc1C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C13H15FN4O2/c1-7(12-16-8(2)17-18-12)15-13(19)9-5-4-6-10(14)11(9)20-3/h4-7H,1-3H3,(H,15,19)(H,16,17,18)
• InChIKey: YDENEKSIHZMXNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-methoxy-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-fluoro-2-methoxy-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 3-fluoro-2-methoxy-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• LOG S: -1.84
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.72

JChem

• 摩尔折射率: 72.6321 cm^3
• 极化性: 26.415825 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.027044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5300243
• LogD (pH = 7.4): 1.5205911
• Log P: 1.530438