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

• ChemBase编号: 755428
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: C(=O)(c1nccnc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1(c2ccccc2)CCCCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2(CCCCC2)c2ccccc2)cc(c1)NC(=O)c1nccnc1
• InChI: InChI=1S/C27H28N4O4/c1-35-25(33)20-14-19(15-22(16-20)31-24(32)23-18-28-12-13-29-23)17-30-26(34)27(10-6-3-7-11-27)21-8-4-2-5-9-21/h2,4-5,8-9,12-16,18H,3,6-7,10-11,17H2,1H3,(H,30,34)(H,31,32)
• InChIKey: DDHGLTLDSBWWBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.482444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.767044
• LogD (pH = 7.4): 3.7667074
• Log P: 3.7670486
• 摩尔折射率: 132.6464 cm^3
• 极化性: 50.378773 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: 3.57
• LOG S: -6.36
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 7