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

• ChemBase编号: 522064
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: n1c(noc1COC)CNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: COCc1onc(n1)CNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C14H18N4O4S/c1-14(2,17-12(19)9-5-4-6-23-9)13(20)15-7-10-16-11(8-21-3)22-18-10/h4-6H,7-8H2,1-3H3,(H,15,20)(H,17,19)
• InChIKey: VDVKOPZWGUOEHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.898418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6539415
• LogD (pH = 7.4): 0.65392905
• Log P: 0.6539417
• 摩尔折射率: 84.5672 cm^3
• 极化性: 31.51863 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: -0.53
• LOG S: -2.53
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7