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

• ChemBase编号: 499507
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: n1c(noc1CCC)CN(Cc1cocc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1cocc1)CC
• InChI: InChI=1S/C13H19N3O2/c1-3-5-13-14-12(15-18-13)9-16(4-2)8-11-6-7-17-10-11/h6-7,10H,3-5,8-9H2,1-2H3
• InChIKey: KIUKOBSUYBLFLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4383738
• LogD (pH = 7.4): 2.7236319
• Log P: 2.7288058
• 摩尔折射率: 70.2707 cm^3
• 极化性: 26.244558 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -1.83
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7