2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 643757
• 分子式: C18H23FN2O2S
• 平均质量: 350.4508232
• 单一同位素质量: 350.14642721
• SMILES: C(=O)(N(Cc1c(ccs1)C)CCO)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: OCCN(C(=O)C(c1cccc(c1)F)N(C)C)Cc1sccc1C
• InChI: InChI=1S/C18H23FN2O2S/c1-13-7-10-24-16(13)12-21(8-9-22)18(23)17(20(2)3)14-5-4-6-15(19)11-14/h4-7,10-11,17,22H,8-9,12H2,1-3H3
• InChIKey: VPWUPVHCTXHWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.573426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3840952
• LogD (pH = 7.4): 2.7157216
• Log P: 2.8483675
• 摩尔折射率: 95.0986 cm^3
• 极化性: 36.24952 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.58
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7