methyl 3-cyclohexaneamido-5-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}benzoate

• ChemBase编号: 537660
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: c1(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)C3CCCCC3)c2)c(nco1)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ocnc2C)cc(c1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C21H25N3O5/c1-13-18(29-12-23-13)20(26)22-11-14-8-16(21(27)28-2)10-17(9-14)24-19(25)15-6-4-3-5-7-15/h8-10,12,15H,3-7,11H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: CTHMNFMWAWMMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexaneamido-5-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-cyclohexaneamido-5-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}benzoate
• 别名: methyl 3-[(cyclohexylcarbonyl)amino]-5-({[(4-methyl-1,3-oxazol-5-yl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.008195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1199872
• LogD (pH = 7.4): 2.119978
• Log P: 2.1199875
• 摩尔折射率: 107.9146 cm^3
• 极化性: 40.19867 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.6
• LOG S: -5.62
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6