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

• ChemBase编号: 646633
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: n1c(onc1COC)CN(Cc1sc(cc1)C1OCCC1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccc(s1)C1CCCO1)CC
• InChI: InChI=1S/C16H23N3O3S/c1-3-19(10-16-17-15(11-20-2)18-22-16)9-12-6-7-14(23-12)13-5-4-8-21-13/h6-7,13H,3-5,8-11H2,1-2H3
• InChIKey: VKYOYYFXFZFAQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5739105
• LogD (pH = 7.4): 2.534887
• Log P: 2.582584
• 摩尔折射率: 90.4351 cm^3
• 极化性: 34.327168 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.5
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8