N-(2-hydroxyethyl)-2-[(2-methylprop-2-en-1-yl)oxy]-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 722400
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccccc1OCC(=C)C)Cc1nccs1
• InChI: InChI=1S/C17H20N2O3S/c1-13(2)12-22-15-6-4-3-5-14(15)17(21)19(8-9-20)11-16-18-7-10-23-16/h3-7,10,20H,1,8-9,11-12H2,2H3
• InChIKey: WKXMKJQIXSAAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-[(2-methylprop-2-en-1-yl)oxy]-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-[(2-methylprop-2-en-1-yl)oxy]-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: N-(2-hydroxyethyl)-2-[(2-methylprop-2-en-1-yl)oxy]-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8543149
• LogD (pH = 7.4): 1.854506
• Log P: 1.8545084
• 摩尔折射率: 90.278 cm^3
• 极化性: 34.49714 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.39
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8