(3-{[(2-methanesulfonylethyl)amino]methyl}-2,4,6-trimethylphenyl)methyl acetate

• ChemBase编号: 425120
• 分子式: C16H25NO4S
• 平均质量: 327.439
• 单一同位素质量: 327.15042929
• SMILES: S(=O)(=O)(CCNCc1c(c(c(cc1C)C)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNCCS(=O)(=O)C)C
• InChI: InChI=1S/C16H25NO4S/c1-11-8-12(2)16(10-21-14(4)18)13(3)15(11)9-17-6-7-22(5,19)20/h8,17H,6-7,9-10H2,1-5H3
• InChIKey: VZILZTJCNNPUPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[(2-methanesulfonylethyl)amino]methyl}-2,4,6-trimethylphenyl)methyl acetate
• IUPAC传统名: (3-{[(2-methanesulfonylethyl)amino]methyl}-2,4,6-trimethylphenyl)methyl acetate
• 别名: 2,4,6-trimethyl-3-({[2-(methylsulfonyl)ethyl]amino}methyl)benzyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2251914
• LogD (pH = 7.4): 0.49513412
• Log P: 1.425327
• 摩尔折射率: 88.4644 cm^3
• 极化性: 34.9798 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.06
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 8