{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 683156
• 分子式: C15H14ClN5O
• 平均质量: 315.75756
• 单一同位素质量: 315.08868777
• SMILES: n1c(noc1CN(Cc1nccnc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)Cc1cnccn1
• InChI: InChI=1S/C15H14ClN5O/c1-21(9-13-8-17-5-6-18-13)10-14-19-15(20-22-14)11-3-2-4-12(16)7-11/h2-8H,9-10H2,1H3
• InChIKey: BSGBXRUOGDMMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(2-pyrazinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0710764
• LogD (pH = 7.4): 2.2265577
• Log P: 2.228948
• 摩尔折射率: 94.5363 cm^3
• 极化性: 32.441654 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.62
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5