[(3-ethyl-1,2-oxazol-5-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine

• ChemBase编号: 782506
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2onc(c2)CC)C)cc1)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H20N2O3S/c1-4-13-9-14(20-16-13)11-17(2)10-12-5-7-15(8-6-12)21(3,18)19/h5-9H,4,10-11H2,1-3H3
• InChIKey: XPJOSAPMBJKIEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine
• 别名: 1-(3-ethylisoxazol-5-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): 1.210762
• LogD (pH = 7.4): 1.5881393
• Log P: 1.5958768
• 摩尔折射率: 83.7548 cm^3
• 极化性: 32.540108 Å^3
• 极化表面积: 63.41 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: -1.19
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6