[(dimethyl-1,2-oxazol-4-yl)methyl][(2,2-dimethyloxan-4-yl)methyl]methylamine

• ChemBase编号: 485460
• 分子式: C15H26N2O2
• 平均质量: 266.37914
• 单一同位素质量: 266.19942808
• SMILES: c1(c(onc1C)C)CN(CC1CC(OCC1)(C)C)C
• Canonical SMILES: CN(Cc1c(C)noc1C)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C15H26N2O2/c1-11-14(12(2)19-16-11)10-17(5)9-13-6-7-18-15(3,4)8-13/h13H,6-10H2,1-5H3
• InChIKey: OIJVOKCOYPVZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl][(2,2-dimethyloxan-4-yl)methyl]methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl][(2,2-dimethyloxan-4-yl)methyl]methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.368905
• LogD (pH = 7.4): 0.30041766
• Log P: 1.729058
• 摩尔折射率: 78.1344 cm^3
• 极化性: 29.73738 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.57
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4