[(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine

• ChemBase编号: 574198
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c(onc1C)C)CN(Cc1oc(cc1)C1OCCCC1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C17H24N2O3/c1-12-15(13(2)22-18-12)11-19(3)10-14-7-8-17(21-14)16-6-4-5-9-20-16/h7-8,16H,4-6,9-11H2,1-3H3
• InChIKey: UYKXWAAFPUTVGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4695437
• LogD (pH = 7.4): 1.9152479
• Log P: 2.1007502
• 摩尔折射率: 86.0442 cm^3
• 极化性: 32.517437 Å^3
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.39
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5