{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(quinolin-2-ylmethyl)amine

• ChemBase编号: 487449
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(onc1CC1CC1)CN(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(Cc1ccc2c(n1)cccc2)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C18H20N4O/c1-22(12-18-20-17(21-23-18)10-13-6-7-13)11-15-9-8-14-4-2-3-5-16(14)19-15/h2-5,8-9,13H,6-7,10-12H2,1H3
• InChIKey: JNSUSSNUMQDPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(quinolin-2-ylmethyl)amine
• IUPAC传统名: {[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(quinolin-2-ylmethyl)amine
• 别名: 1-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(2-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.090719
• LogD (pH = 7.4): 3.3454356
• Log P: 3.3498762
• 摩尔折射率: 89.1542 cm^3
• 极化性: 35.258877 Å^3
• 极化表面积: 55.05 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: 2.23
• LOG S: -2.63
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6