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

• ChemBase编号: 325269
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(c(CNC(=O)Cn2ncnc2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)Cn1cncn1
• InChI: InChI=1S/C17H17N5O3/c1-24-14-6-2-3-7-15(14)25-17-13(5-4-8-19-17)9-20-16(23)10-22-12-18-11-21-22/h2-8,11-12H,9-10H2,1H3,(H,20,23)
• InChIKey: DIULKLDOTKVAHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0529158
• LogD (pH = 7.4): 1.0531738
• Log P: 1.0531771
• 摩尔折射率: 102.4122 cm^3
• 极化性: 34.561806 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.96
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6