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

• ChemBase编号: 642394
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: c1(c(onc1C)C)CN(Cc1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N2O3S/c1-11-15(12(2)20-16-11)10-17(3)9-13-5-7-14(8-6-13)21(4,18)19/h5-8H,9-10H2,1-4H3
• InChIKey: QADHTHILKPXYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-[4-(methylsulfonyl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65871817
• LogD (pH = 7.4): 1.16259
• Log P: 1.1749011
• 摩尔折射率: 84.4001 cm^3
• 极化性: 32.463844 Å^3
• 极化表面积: 63.41 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: 0.52
• LOG S: -0.89
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5