methyl 3-[(1,2,5-thiadiazol-3-ylformamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase编号: 396949
• 分子式: C20H15F3N4O4S
• 平均质量: 464.4177096
• 单一同位素质量: 464.07661064
• SMILES: c1(nsnc1)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2cc(C(F)(F)F)ccc2)c1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1cnsn1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H15F3N4O4S/c1-31-19(30)13-5-11(9-24-18(29)16-10-25-32-27-16)6-15(8-13)26-17(28)12-3-2-4-14(7-12)20(21,22)23/h2-8,10H,9H2,1H3,(H,24,29)(H,26,28)
• InChIKey: ARRVTSQMJJJOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1,2,5-thiadiazol-3-ylformamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC传统名: methyl 3-[(1,2,5-thiadiazol-3-ylformamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate
• 别名: methyl 3-{[(1,2,5-thiadiazol-3-ylcarbonyl)amino]methyl}-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 11.424754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.513547
• LogD (pH = 7.4): 3.513511
• Log P: 3.5135474
• 摩尔折射率: 112.5824 cm^3
• 极化性: 39.935024 Å^3
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.19
• LOG S: -6.73
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 6