[(4-methanesulfonylphenyl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 386635
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cc(no2)c2ncccc2)C)cc1)C
• Canonical SMILES: CN(Cc1onc(c1)c1ccccn1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H19N3O3S/c1-21(12-14-6-8-16(9-7-14)25(2,22)23)13-15-11-18(20-24-15)17-5-3-4-10-19-17/h3-11H,12-13H2,1-2H3
• InChIKey: JOBQDMZXBZZXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-[4-(methylsulfonyl)phenyl]-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3586183
• LogD (pH = 7.4): 1.9488876
• Log P: 1.9652244
• 摩尔折射率: 96.7717 cm^3
• 极化性: 38.988586 Å^3
• 极化表面积: 76.3 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: 6
• 质子供体: 0
• Log P: 0.25
• LOG S: -1.01
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6