5-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-(2-methoxyethyl)-1,2,4-oxadiazole

• ChemBase编号: 828758
• 分子式: C14H13ClFN5O2
• 平均质量: 337.7367232
• 单一同位素质量: 337.07418058
• SMILES: c1(c2nc(no2)CCOC)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: COCCc1noc(n1)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H13ClFN5O2/c1-22-5-4-13-17-14(23-19-13)12-8-21(20-18-12)7-9-2-3-10(16)6-11(9)15/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: VOXQWPUDPKRBFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazol-4-yl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9816704
• LogD (pH = 7.4): 2.9816706
• Log P: 2.9816706
• 摩尔折射率: 104.0751 cm^3
• 极化性: 30.87644 Å^3
• 极化表面积: 78.86 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: 0
• Log P: 1.35
• LOG S: -2.82
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6