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

• ChemBase编号: 413527
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(onc1CC1CC1)CN(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(Cc1onc(n1)CC1CC1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-24(15-21-22-20(23-26-21)13-16-7-8-16)14-17-9-11-19(12-10-17)25-18-5-3-2-4-6-18/h2-6,9-12,16H,7-8,13-15H2,1H3
• InChIKey: AVOPFZKPGAOSTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.59
• LogD (pH = 7.4): 4.4554043
• Log P: 4.4920416
• 摩尔折射率: 101.9959 cm^3
• 极化性: 38.961857 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -3.48
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8