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

• ChemBase编号: 777489
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(Cc1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C14H18N6O2S/c1-4-11-16-17-12(22-11)8-19(2)7-10-5-6-13(21-10)23-14-18-15-9-20(14)3/h5-6,9H,4,7-8H2,1-3H3
• InChIKey: QQODNDZFEKFFIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1673373
• LogD (pH = 7.4): 0.6722605
• Log P: 0.68461394
• 摩尔折射率: 90.4028 cm^3
• 极化性: 32.98808 Å^3
• 极化表面积: 86.01 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: 0
• Log P: 1.79
• LOG S: -2.16
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 7