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

• ChemBase编号: 845862
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(noc1CCC)CN(Cc1cc2c(nc1)cccc2)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1cnc2c(c1)cccc2)CC
• InChI: InChI=1S/C18H22N4O/c1-3-7-18-20-17(21-23-18)13-22(4-2)12-14-10-15-8-5-6-9-16(15)19-11-14/h5-6,8-11H,3-4,7,12-13H2,1-2H3
• InChIKey: XZUOWWJPDSEVPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.269181
• LogD (pH = 7.4): 3.693775
• Log P: 3.7030532
• 摩尔折射率: 91.6786 cm^3
• 极化性: 35.993927 Å^3
• 极化表面积: 55.05 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: 2.84
• LOG S: -2.88
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7