ethyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 650202
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1ccc(o1)Sc1nncn1C)CC
• InChI: InChI=1S/C16H22N6O2S/c1-4-6-14-18-13(20-24-14)10-22(5-2)9-12-7-8-15(23-12)25-16-19-17-11-21(16)3/h7-8,11H,4-6,9-10H2,1-3H3
• InChIKey: NTJNPSWHKMRWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ethyl({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3298116
• LogD (pH = 7.4): 2.5485034
• Log P: 2.552143
• 摩尔折射率: 99.6266 cm^3
• 极化性: 36.649033 Å^3
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.0
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 9