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

• ChemBase编号: 502695
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(onc1COc1ccccc1)CN(CC1CC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C21H23N3O2/c1-3-7-17(8-4-1)13-24(14-18-11-12-18)15-21-22-20(23-26-21)16-25-19-9-5-2-6-10-19/h1-10,18H,11-16H2
• InChIKey: CVDUVVCRACGWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclopropylmethyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: benzyl(cyclopropylmethyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-benzyl-1-cyclopropyl-N-{[3-(phenoxymethyl)-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): 2.6881812
• LogD (pH = 7.4): 4.1670756
• Log P: 4.371443
• 摩尔折射率: 101.6849 cm^3
• 极化性: 38.984013 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.26
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 9