4-fluoro-3-hydroxy-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 465466
• 分子式: C16H18FNO3S
• 平均质量: 323.3824232
• 单一同位素质量: 323.09914266
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCCO)c1cc(c(cc1)F)O
• Canonical SMILES: OCCCN(C(=O)c1ccc(c(c1)O)F)Cc1ccc(s1)C
• InChI: InChI=1S/C16H18FNO3S/c1-11-3-5-13(22-11)10-18(7-2-8-19)16(21)12-4-6-14(17)15(20)9-12/h3-6,9,19-20H,2,7-8,10H2,1H3
• InChIKey: SJHOOTCOBPFSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-hydroxy-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 4-fluoro-3-hydroxy-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: 4-fluoro-3-hydroxy-N-(3-hydroxypropyl)-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.750668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7610364
• LogD (pH = 7.4): 2.604892
• Log P: 2.763448
• 摩尔折射率: 84.8436 cm^3
• 极化性: 31.499714 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.72
• LOG S: -3.3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6