N-ethyl-4-methanesulfonyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 449531
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: n1c(noc1CCC)CN(C(=O)c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccc(cc1)S(=O)(=O)C)CC
• InChI: InChI=1S/C16H21N3O4S/c1-4-6-15-17-14(18-23-15)11-19(5-2)16(20)12-7-9-13(10-8-12)24(3,21)22/h7-10H,4-6,11H2,1-3H3
• InChIKey: NOSQQYZBWUPWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methanesulfonyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: N-ethyl-4-methanesulfonyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: N-ethyl-4-(methylsulfonyl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 19.669556
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7223318
• LogD (pH = 7.4): 1.7223319
• Log P: 1.7223319
• 摩尔折射率: 92.09 cm^3
• 极化性: 34.89098 Å^3
• 极化表面积: 93.37 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: 0
• Log P: 0.78
• LOG S: -2.43
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7