2-(3-fluoro-4-hydroxyphenyl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase编号: 705510
• 分子式: C18H16FN3O2S
• 平均质量: 357.4019432
• 单一同位素质量: 357.09472599
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)Cc1cc(c(cc1)O)F
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C18H16FN3O2S/c1-11-4-2-3-5-13(11)10-17-21-22-18(25-17)20-16(24)9-12-6-7-15(23)14(19)8-12/h2-8,23H,9-10H2,1H3,(H,20,22,24)
• InChIKey: VTSFRUTVKLRKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• 别名: 2-(3-fluoro-4-hydroxyphenyl)-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.402375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.814015
• LogD (pH = 7.4): 3.77368
• Log P: 3.8145547
• 摩尔折射率: 96.8485 cm^3
• 极化性: 35.16636 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -3.92
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5