4-{[(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)amino]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 665549
• 分子式: C15H19NO4S
• 平均质量: 309.38066
• 单一同位素质量: 309.10347909
• SMILES: S1(=O)(=O)C=CC(C1)NCc1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H19NO4S/c1-10-6-13(7-11(2)15(10)20-12(3)17)8-16-14-4-5-21(18,19)9-14/h4-7,14,16H,8-9H2,1-3H3
• InChIKey: AORBBCLEAAXLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)amino]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)amino]methyl}-2,6-dimethylphenyl acetate
• 别名: 4-{[(1,1-dioxido-2,3-dihydro-3-thienyl)amino]methyl}-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 14.861346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44788986
• LogD (pH = 7.4): 1.0441077
• Log P: 1.2619468
• 摩尔折射率: 80.9819 cm^3
• 极化性: 32.237648 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.03
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5