3,5-dichloro-N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 706615
• 分子式: C16H17Cl2NO2S
• 平均质量: 358.28268
• 单一同位素质量: 357.03570515
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(Cl)c(c(c1)Cl)C)Cc1ccc(s1)C
• InChI: InChI=1S/C16H17Cl2NO2S/c1-10-3-4-13(22-10)9-19(5-6-20)16(21)12-7-14(17)11(2)15(18)8-12/h3-4,7-8,20H,5-6,9H2,1-2H3
• InChIKey: ZOSOFLRAYRPILH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 3,5-dichloro-N-(2-hydroxyethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: 3,5-dichloro-N-(2-hydroxyethyl)-4-methyl-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.572907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.585862
• LogD (pH = 7.4): 4.585862
• Log P: 4.585862
• 摩尔折射率: 92.4317 cm^3
• 极化性: 34.888508 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.16
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5