3-{[(5-tert-butyl-2-hydroxyphenyl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 715114
• 分子式: C17H27NO3S
• 平均质量: 325.46618
• 单一同位素质量: 325.17116473
• SMILES: S1(=O)(=O)CC(N(Cc2cc(C(C)(C)C)ccc2O)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C17H27NO3S/c1-5-18(15-8-9-22(20,21)12-15)11-13-10-14(17(2,3)4)6-7-16(13)19/h6-7,10,15,19H,5,8-9,11-12H2,1-4H3
• InChIKey: XRZYORUVKXHYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-tert-butyl-2-hydroxyphenyl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(5-tert-butyl-2-hydroxyphenyl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: 4-tert-butyl-2-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.994795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37128326
• LogD (pH = 7.4): 1.9582506
• Log P: 2.1333058
• 摩尔折射率: 90.5471 cm^3
• 极化性: 36.075794 Å^3
• 极化表面积: 57.61 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.05
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5