3-[ethyl({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 549733
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: S1(=O)(=O)CC(N(Cc2ccc(C#CC(O)(C)C)cc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C18H25NO3S/c1-4-19(17-10-12-23(21,22)14-17)13-16-7-5-15(6-8-16)9-11-18(2,3)20/h5-8,17,20H,4,10,12-14H2,1-3H3
• InChIKey: RTCAOYBIECATNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: 4-(4-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}phenyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.027263597
• LogD (pH = 7.4): 1.3174595
• Log P: 1.45518
• 摩尔折射率: 91.4051 cm^3
• 极化性: 36.904495 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 2.27
• LOG S: -2.58
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6