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

• ChemBase编号: 568491
• 分子式: C25H23ClN4O4
• 平均质量: 478.92752
• 单一同位素质量: 478.14078292
• SMILES: C(=O)(c1nccnc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2(CCC2)c2ccc(cc2)Cl)cc(c1)NC(=O)c1nccnc1
• InChI: InChI=1S/C25H23ClN4O4/c1-34-23(32)17-11-16(12-20(13-17)30-22(31)21-15-27-9-10-28-21)14-29-24(33)25(7-2-8-25)18-3-5-19(26)6-4-18/h3-6,9-13,15H,2,7-8,14H2,1H3,(H,29,33)(H,30,31)
• InChIKey: JYQFHQMIVJAPPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.482342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4819515
• LogD (pH = 7.4): 3.4816146
• Log P: 3.481956
• 摩尔折射率: 128.2492 cm^3
• 极化性: 48.594822 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: 3.16
• LOG S: -6.53
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 7