2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 727922
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: c1(nonc1C)OCCNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCCOc1nonc1C
• InChI: InChI=1S/C14H18N4O4S/c1-9-12(18-22-17-9)21-7-6-15-13(20)14(2,3)16-11(19)10-5-4-8-23-10/h4-5,8H,6-7H2,1-3H3,(H,15,20)(H,16,19)
• InChIKey: UXJHPCREHIOFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(thiophen-2-ylformamido)propanamide
• 别名: N-[1,1-dimethyl-2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)-2-oxoethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.942032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.815413
• LogD (pH = 7.4): 0.81541294
• Log P: 0.815413
• 摩尔折射率: 84.7615 cm^3
• 极化性: 31.441671 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.63
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7