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

• ChemBase编号: 653412
• 分子式: C14H14ClN5O2
• 平均质量: 319.74626
• 单一同位素质量: 319.08360239
• SMILES: c1(c2nc(no2)CCOC)nnn(c1)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCc1noc(n1)c1nnn(c1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C14H14ClN5O2/c1-21-6-5-13-16-14(22-18-13)12-9-20(19-17-12)8-10-3-2-4-11(15)7-10/h2-4,7,9H,5-6,8H2,1H3
• InChIKey: PUMCMXUZQRTJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(3-chlorophenyl)methyl]-1,2,3-triazol-4-yl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-[1-(3-chlorobenzyl)-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): 2.8346996
• LogD (pH = 7.4): 2.8346999
• Log P: 2.8346999
• 摩尔折射率: 103.8587 cm^3
• 极化性: 31.102785 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: 1.74
• LOG S: -3.02
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6