N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 358802
• 分子式: C23H21N5O4S
• 平均质量: 463.50894
• 单一同位素质量: 463.13142518
• SMILES: c1(nc(c(o1)C)CNC(=O)c1nsnc1)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1nsnc1)CCOc1ccccc1
• InChI: InChI=1S/C23H21N5O4S/c1-15-19(13-24-22(30)20-14-25-33-28-20)27-23(32-15)17-9-5-6-10-18(17)26-21(29)11-12-31-16-7-3-2-4-8-16/h2-10,14H,11-13H2,1H3,(H,24,30)(H,26,29)
• InChIKey: UJPMDTCKRJIFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.333727
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.779655
• LogD (pH = 7.4): 2.7796137
• Log P: 2.7796588
• 摩尔折射率: 135.0129 cm^3
• 极化性: 46.62283 Å^3
• 极化表面积: 119.24 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: 2
• Log P: 2.6
• LOG S: -6.0
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 9