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

• ChemBase编号: 323047
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: n1c(noc1CCC)CN(Cc1sc(cc1)C1OCCC1)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1ccc(s1)C1CCCO1)CC
• InChI: InChI=1S/C17H25N3O2S/c1-3-6-17-18-16(19-22-17)12-20(4-2)11-13-8-9-15(23-13)14-7-5-10-21-14/h8-9,14H,3-7,10-12H2,1-2H3
• InChIKey: ROWMNSSSRWCBSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4029775
• LogD (pH = 7.4): 3.8705118
• Log P: 3.881363
• 摩尔折射率: 93.2096 cm^3
• 极化性: 35.365696 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.0
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8