methyl 3-({[3-(3-fluorophenyl)phenyl]formamido}methyl)-5-(pyrazine-2-amido)benzoate

• ChemBase编号: 463369
• 分子式: C27H21FN4O4
• 平均质量: 484.4784432
• 单一同位素质量: 484.15468339
• SMILES: C(=O)(c1nccnc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc(c2)c2cccc(c2)F)cc(c1)NC(=O)c1nccnc1
• InChI: InChI=1S/C27H21FN4O4/c1-36-27(35)21-10-17(11-23(14-21)32-26(34)24-16-29-8-9-30-24)15-31-25(33)20-6-2-4-18(12-20)19-5-3-7-22(28)13-19/h2-14,16H,15H2,1H3,(H,31,33)(H,32,34)
• InChIKey: ARUOPIZBHPDANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[3-(3-fluorophenyl)phenyl]formamido}methyl)-5-(pyrazine-2-amido)benzoate
• IUPAC传统名: methyl 3-({[3-(3-fluorophenyl)phenyl]formamido}methyl)-5-(pyrazine-2-amido)benzoate
• 别名: methyl 3-({[(3'-fluoro-3-biphenylyl)carbonyl]amino}methyl)-5-[(2-pyrazinylcarbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 10.482415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6078253
• LogD (pH = 7.4): 3.6074886
• Log P: 3.6078298
• 摩尔折射率: 132.8713 cm^3
• 极化性: 50.440105 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: -7.39
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 7