methyl 3-cyclohexaneamido-5-{[(2-methoxyphenyl)formamido]methyl}benzoate

• ChemBase编号: 659892
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c1(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)C3CCCCC3)c2)c(OC)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccccc2OC)cc(c1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C24H28N2O5/c1-30-21-11-7-6-10-20(21)23(28)25-15-16-12-18(24(29)31-2)14-19(13-16)26-22(27)17-8-4-3-5-9-17/h6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: DYBYGLLUNMBTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexaneamido-5-{[(2-methoxyphenyl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-cyclohexaneamido-5-{[(2-methoxyphenyl)formamido]methyl}benzoate
• 别名: methyl 3-[(cyclohexylcarbonyl)amino]-5-{[(2-methoxybenzoyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.436983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9690535
• LogD (pH = 7.4): 3.9690533
• Log P: 3.9690535
• 摩尔折射率: 119.1994 cm^3
• 极化性: 44.904907 Å^3
• 极化表面积: 93.73 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: 5
• 质子供体: 2
• Log P: 4.44
• LOG S: -6.53
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6