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

• ChemBase编号: 497795
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cc(no2)c2ccccc2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)S(=O)(=O)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N2O3S/c1-21(13-15-8-10-18(11-9-15)25(2,22)23)14-17-12-19(20-24-17)16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3
• InChIKey: CBHXMMMBEZRLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: N-methyl-1-[4-(methylsulfonyl)phenyl]-N-[(3-phenylisoxazol-5-yl)methyl]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): 2.1687253
• LogD (pH = 7.4): 2.7796173
• Log P: 2.7970464
• 摩尔折射率: 99.3006 cm^3
• 极化性: 39.881714 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: 1.59
• LOG S: -2.15
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6