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

• ChemBase编号: 855894
• 分子式: C16H18FNO3S
• 平均质量: 323.3824232
• 单一同位素质量: 323.09914266
• SMILES: C(=O)(c1c(F)cccc1O)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(O)cccc1F)Cc1sccc1C
• InChI: InChI=1S/C16H18FNO3S/c1-11-6-9-22-14(11)10-18(7-8-21-2)16(20)15-12(17)4-3-5-13(15)19/h3-6,9,19H,7-8,10H2,1-2H3
• InChIKey: JONXPDPMDGEOOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.392095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.858686
• LogD (pH = 7.4): 3.5625947
• Log P: 3.8641753
• 摩尔折射率: 84.7143 cm^3
• 极化性: 31.568933 Å^3
• 极化表面积: 49.77 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: 3.2
• LOG S: -3.71
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6