N-(2-hydroxyethyl)-N-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 333315
• 分子式: C18H25NO5S
• 平均质量: 367.4598
• 单一同位素质量: 367.14534391
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cc(OCC(=C)C)ccc2)CCO)(CC1)C
• Canonical SMILES: OCCN(C1(C)CCS(=O)(=O)C1)C(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C18H25NO5S/c1-14(2)12-24-16-6-4-5-15(11-16)17(21)19(8-9-20)18(3)7-10-25(22,23)13-18/h4-6,11,20H,1,7-10,12-13H2,2-3H3
• InChIKey: KOFAYDUCFXOIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-(2-hydroxyethyl)-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.572407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4587362
• LogD (pH = 7.4): 0.45873633
• Log P: 0.45873633
• 摩尔折射率: 96.3192 cm^3
• 极化性: 37.954784 Å^3
• 极化表面积: 83.91 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: 1
• Log P: 1.28
• LOG S: -2.97
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 7