N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide

• ChemBase编号: 438120
• 分子式: C18H27NO5S
• 平均质量: 369.47568
• 单一同位素质量: 369.16099397
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cc(CCC(O)(C)C)ccc2)CCO)CC1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)CCC(O)(C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H27NO5S/c1-18(2,22)8-6-14-4-3-5-15(12-14)17(21)19(9-10-20)16-7-11-25(23,24)13-16/h3-5,12,16,20,22H,6-11,13H2,1-2H3
• InChIKey: YRCXUQGRYVVVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.167944
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.02425148
• LogD (pH = 7.4): 0.02425163
• Log P: 0.02425164
• 摩尔折射率: 97.002 cm^3
• 极化性: 38.07175 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -1.08
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 7