3-(2-ethyl-1H-imidazol-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}propanamide

• ChemBase编号: 767751
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(sc(nn1)CCOc1cc(ccc1)C)NC(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)Nc1nnc(s1)CCOc1cccc(c1)C
• InChI: InChI=1S/C19H23N5O2S/c1-3-16-20-9-11-24(16)10-7-17(25)21-19-23-22-18(27-19)8-12-26-15-6-4-5-14(2)13-15/h4-6,9,11,13H,3,7-8,10,12H2,1-2H3,(H,21,23,25)
• InChIKey: YNRJUTNUPJLKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 10.419121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9070883
• LogD (pH = 7.4): 2.7037141
• Log P: 2.901049
• 摩尔折射率: 106.9863 cm^3
• 极化性: 39.662273 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.54
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9