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

• ChemBase编号: 372309
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: n1c(onc1CCC(C)C)CN(CC1OCCC1)CC1CCC1
• Canonical SMILES: CC(CCc1noc(n1)CN(CC1CCCO1)CC1CCC1)C
• InChI: InChI=1S/C18H31N3O2/c1-14(2)8-9-17-19-18(23-20-17)13-21(11-15-5-3-6-15)12-16-7-4-10-22-16/h14-16H,3-13H2,1-2H3
• InChIKey: XEOXDSOKCNKLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclobutylmethyl)({[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclobutylmethyl)({[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclobutylmethyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8403037
• LogD (pH = 7.4): 3.4139872
• Log P: 3.691799
• 摩尔折射率: 92.3434 cm^3
• 极化性: 35.583836 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: 3.79
• LOG S: -2.02
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8