[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 696666
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1(CN(C(Cc2nccc(c2)C)C)C)c(onc1C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C16H23N3O/c1-11-6-7-17-15(8-11)9-12(2)19(5)10-16-13(3)18-20-14(16)4/h6-8,12H,9-10H2,1-5H3
• InChIKey: KZONJPJEUKBWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-1-(4-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42923623
• LogD (pH = 7.4): 1.379716
• Log P: 2.3654013
• 摩尔折射率: 81.8768 cm^3
• 极化性: 30.94755 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -0.75
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5