ethyl[(4-methanesulfonylphenyl)methyl](oxan-4-ylmethyl)amine

• ChemBase编号: 741341
• 分子式: C16H25NO3S
• 平均质量: 311.4396
• 单一同位素质量: 311.15551467
• SMILES: S(=O)(=O)(c1ccc(CN(CC2CCOCC2)CC)cc1)C
• Canonical SMILES: CCN(Cc1ccc(cc1)S(=O)(=O)C)CC1CCOCC1
• InChI: InChI=1S/C16H25NO3S/c1-3-17(13-15-8-10-20-11-9-15)12-14-4-6-16(7-5-14)21(2,18)19/h4-7,15H,3,8-13H2,1-2H3
• InChIKey: UUCYFJSJEOELNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(4-methanesulfonylphenyl)methyl](oxan-4-ylmethyl)amine
• IUPAC传统名: ethyl[(4-methanesulfonylphenyl)methyl](oxan-4-ylmethyl)amine
• 别名: N-[4-(methylsulfonyl)benzyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

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): -1.0392435
• LogD (pH = 7.4): 0.73340434
• Log P: 1.533546
• 摩尔折射率: 86.6464 cm^3
• 极化性: 34.363743 Å^3
• 极化表面积: 46.61 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.42
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6