N-(1,1-dioxo-1λ6-thian-4-yl)-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 484854
• 分子式: C18H27NO4S
• 平均质量: 353.47628
• 单一同位素质量: 353.16607935
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2ccc(cc2)CCC(O)(C)C)C)CC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H27NO4S/c1-18(2,21)11-8-14-4-6-15(7-5-14)17(20)19(3)16-9-12-24(22,23)13-10-16/h4-7,16,21H,8-13H2,1-3H3
• InChIKey: LXVNASMUJSTWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

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): 0.7743132
• LogD (pH = 7.4): 0.7743134
• Log P: 0.7743134
• 摩尔折射率: 95.9887 cm^3
• 极化性: 37.42288 Å^3
• 极化表面积: 74.68 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: 0.02
• LOG S: -1.79
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5