4-({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)-1λ6-thiane-1,1-dione

• ChemBase编号: 850676
• 分子式: C18H29NO3S
• 平均质量: 339.49276
• 单一同位素质量: 339.18681479
• SMILES: S1(=O)(=O)CCC(N(Cc2ccc(CCC(O)(C)C)cc2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H29NO3S/c1-18(2,20)11-8-15-4-6-16(7-5-15)14-19(3)17-9-12-23(21,22)13-10-17/h4-7,17,20H,8-14H2,1-3H3
• InChIKey: GCXXENRTYAPQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)-1λ^6-thiane-1,1-dione
• 别名: 4-(4-{[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(methyl)amino]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69855756
• LogD (pH = 7.4): 0.98610705
• Log P: 1.4177177
• 摩尔折射率: 95.6596 cm^3
• 极化性: 37.934532 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: 1.56
• LOG S: -2.0
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6