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

• ChemBase编号: 473538
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(nnc(o1)CC)CN(Cc1sc(cc1)C1OCCCC1)C
• Canonical SMILES: CCc1nnc(o1)CN(Cc1ccc(s1)C1CCCCO1)C
• InChI: InChI=1S/C16H23N3O2S/c1-3-15-17-18-16(21-15)11-19(2)10-12-7-8-14(22-12)13-6-4-5-9-20-13/h7-8,13H,3-6,9-11H2,1-2H3
• InChIKey: TVJREMGXHZBZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• 别名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4568938
• LogD (pH = 7.4): 2.3128474
• Log P: 2.3485532
• 摩尔折射率: 88.5868 cm^3
• 极化性: 33.530216 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.74
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6