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

• ChemBase编号: 353873
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c(onc1CC1CC1)CN(Cc1ncccc1)C
• Canonical SMILES: CN(Cc1onc(n1)CC1CC1)Cc1ccccn1
• InChI: InChI=1S/C14H18N4O/c1-18(9-12-4-2-3-7-15-12)10-14-16-13(17-19-14)8-11-5-6-11/h2-4,7,11H,5-6,8-10H2,1H3
• InChIKey: SABCFPBQBMACLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7940639
• LogD (pH = 7.4): 1.9593232
• Log P: 1.9618931
• 摩尔折射率: 73.076 cm^3
• 极化性: 27.73994 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: 0.84
• LOG S: -1.3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6