3-{[(3-acetyl-2,4,6-trimethylphenyl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 715251
• 分子式: C18H27NO3S
• 平均质量: 337.47688
• 单一同位素质量: 337.17116473
• SMILES: S1(=O)(=O)CC(N(Cc2c(c(c(cc2C)C)C(=O)C)C)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H27NO3S/c1-6-19(16-7-8-23(21,22)11-16)10-17-12(2)9-13(3)18(14(17)4)15(5)20/h9,16H,6-8,10-11H2,1-5H3
• InChIKey: ZLOLJEWPSULRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-acetyl-2,4,6-trimethylphenyl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(3-acetyl-2,4,6-trimethylphenyl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: 1-(3-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-2,4,6-trimethylphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.418314
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2006779
• LogD (pH = 7.4): 2.1082351
• Log P: 2.1494458
• 摩尔折射率: 95.4267 cm^3
• 极化性: 37.214954 Å^3
• 极化表面积: 54.45 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: 0
• Log P: 2.29
• LOG S: -2.61
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5