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

• ChemBase编号: 339577
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: n1c(noc1CC(C)C)CN(CC1COCC1)C
• Canonical SMILES: CN(Cc1noc(n1)CC(C)C)CC1COCC1
• InChI: InChI=1S/C13H23N3O2/c1-10(2)6-13-14-12(15-18-13)8-16(3)7-11-4-5-17-9-11/h10-11H,4-9H2,1-3H3
• InChIKey: IIRFHYHBGYIDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(oxolan-3-ylmethyl)amine
• IUPAC传统名: methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(oxolan-3-ylmethyl)amine
• 别名: 1-(5-isobutyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-(tetrahydrofuran-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5677469
• LogD (pH = 7.4): 1.6772356
• Log P: 1.7487358
• 摩尔折射率: 71.5384 cm^3
• 极化性: 27.117771 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -0.79
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6