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

• ChemBase编号: 433968
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1c(onc1CCC(C)C)CN(Cc1ccccc1)CC1CCC1
• Canonical SMILES: CC(CCc1noc(n1)CN(Cc1ccccc1)CC1CCC1)C
• InChI: InChI=1S/C20H29N3O/c1-16(2)11-12-19-21-20(24-22-19)15-23(14-18-9-6-10-18)13-17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3
• InChIKey: WPPHLJACYLNABY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2087111
• LogD (pH = 7.4): 4.8027735
• Log P: 5.1009216
• 摩尔折射率: 98.7013 cm^3
• 极化性: 37.84916 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -3.4
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8