3-(3-fluorophenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

• ChemBase编号: 599072
• 分子式: C17H14FN3OS
• 平均质量: 327.3759632
• 单一同位素质量: 327.0841613
• SMILES: n1nc(c(s1)CNC(=O)c1cc(c2cc(F)ccc2)ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)NCc1snnc1C
• InChI: InChI=1S/C17H14FN3OS/c1-11-16(23-21-20-11)10-19-17(22)14-6-2-4-12(8-14)13-5-3-7-15(18)9-13/h2-9H,10H2,1H3,(H,19,22)
• InChIKey: JLJZOMSYVTWKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• 别名: 3'-fluoro-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.748256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4145088
• LogD (pH = 7.4): 3.4145098
• Log P: 3.4145098
• 摩尔折射率: 88.6719 cm^3
• 极化性: 33.881294 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.18
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4