ethyl[(4-methanesulfonylphenyl)methyl]{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 759254
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: n1c(onc1COC)CN(Cc1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccc(cc1)S(=O)(=O)C)CC
• InChI: InChI=1S/C15H21N3O4S/c1-4-18(10-15-16-14(11-21-2)17-22-15)9-12-5-7-13(8-6-12)23(3,19)20/h5-8H,4,9-11H2,1-3H3
• InChIKey: LBWUYLKVZMETRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(4-methanesulfonylphenyl)methyl]{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: ethyl[(4-methanesulfonylphenyl)methyl]{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[4-(methylsulfonyl)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0245937
• LogD (pH = 7.4): 1.1055512
• Log P: 1.1066874
• 摩尔折射率: 88.9864 cm^3
• 极化性: 34.322666 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.24
• LOG S: -0.46
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 8