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

• ChemBase编号: 356370
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(onc1CC1CC1)CN(CCOc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(n1)CC1CC1)CCOc1ccccc1
• InChI: InChI=1S/C16H21N3O2/c1-19(9-10-20-14-5-3-2-4-6-14)12-16-17-15(18-21-16)11-13-7-8-13/h2-6,13H,7-12H2,1H3
• InChIKey: QZAUYTFEAKCBLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.9093523
• 摩尔折射率: 81.6947 cm^3
• 极化性: 31.158485 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8644066
• LogD (pH = 7.4): 2.857305

Provided by Chembridge

• Log P: 2.61
• LOG S: -2.03
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0