{[2-(cyclopentyloxy)phenyl]methyl}(methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 759554
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(onc1C)CN(Cc1c(OC2CCCC2)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OC1CCCC1)Cc1onc(n1)C
• InChI: InChI=1S/C17H23N3O2/c1-13-18-17(22-19-13)12-20(2)11-14-7-3-6-10-16(14)21-15-8-4-5-9-15/h3,6-7,10,15H,4-5,8-9,11-12H2,1-2H3
• InChIKey: XEVGUKSTKWFHTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6807647
• LogD (pH = 7.4): 3.19718
• Log P: 3.2100222
• 摩尔折射率: 86.6572 cm^3
• 极化性: 32.993916 Å^3
• 极化表面积: 51.39 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: 3.25
• LOG S: -3.17
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6