methyl 3-{[2-(4-chloro-2-methylphenoxy)acetamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase编号: 368033
• 分子式: C23H23ClN4O5
• 平均质量: 470.90552
• 单一同位素质量: 470.13569754
• SMILES: n1(nccc1)CC(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)COc1c(cc(cc1)Cl)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)COc2ccc(cc2C)Cl)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C23H23ClN4O5/c1-15-8-18(24)4-5-20(15)33-14-22(30)25-12-16-9-17(23(31)32-2)11-19(10-16)27-21(29)13-28-7-3-6-26-28/h3-11H,12-14H2,1-2H3,(H,25,30)(H,27,29)
• InChIKey: ZVXCRFUBUYBYJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[2-(4-chloro-2-methylphenoxy)acetamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-{[2-(4-chloro-2-methylphenoxy)acetamido]methyl}-5-[2-(pyrazol-1-yl)acetamido]benzoate
• 别名: methyl 3-({[(4-chloro-2-methylphenoxy)acetyl]amino}methyl)-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.657939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8957403
• LogD (pH = 7.4): 2.895849
• Log P: 2.8958528
• 摩尔折射率: 135.0739 cm^3
• 极化性: 46.735016 Å^3
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.55
• LOG S: -6.09
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 9