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

• ChemBase编号: 728358
• 分子式: C12H17N3OS
• 平均质量: 251.34788
• 单一同位素质量: 251.10923318
• SMILES: n1c(onc1CC)CN(Cc1cscc1)CC
• Canonical SMILES: CCN(Cc1onc(n1)CC)Cc1cscc1
• InChI: InChI=1S/C12H17N3OS/c1-3-11-13-12(16-14-11)8-15(4-2)7-10-5-6-17-9-10/h5-6,9H,3-4,7-8H2,1-2H3
• InChIKey: ITZKJGBRPLWVQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](thiophen-3-ylmethyl)amine
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-(3-thienylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8127028
• LogD (pH = 7.4): 2.8129914
• Log P: 2.8660989
• 摩尔折射率: 70.2621 cm^3
• 极化性: 26.189638 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -1.99
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6