5-ethyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 855557
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(oc(nn1)CC)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CCc1nnc(o1)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C15H16N4OS/c1-3-13-17-18-15(20-13)19(2)9-12-10-21-14(16-12)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
• InChIKey: JUUWPWQUNZHIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-ethyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.05998
• LogD (pH = 7.4): 3.0600867
• Log P: 3.060088
• 摩尔折射率: 94.3535 cm^3
• 极化性: 31.510567 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.9
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5