N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 580372
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)Cn2ncnc2)cccn1
• Canonical SMILES: O=C(Cn1cncn1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H19N5O2/c1-13-5-3-6-14(2)17(13)25-18-15(7-4-8-20-18)9-21-16(24)10-23-12-19-11-22-23/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)
• InChIKey: BEYMRGQXQGXLQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.471679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2374218
• LogD (pH = 7.4): 2.2376878
• Log P: 2.2376912
• 摩尔折射率: 106.0314 cm^3
• 极化性: 35.549652 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.54
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6