N-[2-(dimethylamino)ethyl]-2-fluoro-6-hydroxy-N-[(3-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 317117
• 分子式: C17H21FN2O2S
• 平均质量: 336.4242432
• 单一同位素质量: 336.13077714
• SMILES: C(=O)(c1c(F)cccc1O)N(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1c(O)cccc1F)Cc1sccc1C)C
• InChI: InChI=1S/C17H21FN2O2S/c1-12-7-10-23-15(12)11-20(9-8-19(2)3)17(22)16-13(18)5-4-6-14(16)21/h4-7,10,21H,8-9,11H2,1-3H3
• InChIKey: PCORKHHWPVRBLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-fluoro-6-hydroxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-fluoro-6-hydroxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
• 别名: N-[2-(dimethylamino)ethyl]-2-fluoro-6-hydroxy-N-[(3-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.357551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2305096
• LogD (pH = 7.4): 2.725695
• Log P: 2.8406448
• 摩尔折射率: 91.6899 cm^3
• 极化性: 34.19722 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6