methyl 3-({[1-(4-methoxyphenyl)cyclopentyl]formamido}methyl)-5-(pyrazine-2-amido)benzoate

• ChemBase编号: 680332
• 分子式: C27H28N4O5
• 平均质量: 488.53502
• 单一同位素质量: 488.20597002
• SMILES: C(=O)(c1nccnc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCc1cc(NC(=O)c2nccnc2)cc(c1)C(=O)OC
• InChI: InChI=1S/C27H28N4O5/c1-35-22-7-5-20(6-8-22)27(9-3-4-10-27)26(34)30-16-18-13-19(25(33)36-2)15-21(14-18)31-24(32)23-17-28-11-12-29-23/h5-8,11-15,17H,3-4,9-10,16H2,1-2H3,(H,30,34)(H,31,32)
• InChIKey: FXZDAEWWILHZSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[1-(4-methoxyphenyl)cyclopentyl]formamido}methyl)-5-(pyrazine-2-amido)benzoate
• IUPAC传统名: methyl 3-({[1-(4-methoxyphenyl)cyclopentyl]formamido}methyl)-5-(pyrazine-2-amido)benzoate
• 别名: methyl 3-[({[1-(4-methoxyphenyl)cyclopentyl]carbonyl}amino)methyl]-5-[(2-pyrazinylcarbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 10.482434
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1648042
• LogD (pH = 7.4): 3.1644676
• Log P: 3.1648088
• 摩尔折射率: 134.5086 cm^3
• 极化性: 51.070286 Å^3
• 极化表面积: 119.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.93
• LOG S: -5.73
• 极化表面积: 119.51 Å^2
• 可自由旋转的化学键: 7