methyl 3-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-5-cyclohexaneamidobenzoate

• ChemBase ID: 484757
• Molecular Formular: C24H26N2O6
• Molecular Mass: 438.47304
• Monoisotopic Mass: 438.17908656
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc2c(OCO2)cc1)C1CCCCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc3c(c2)OCO3)cc(c1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C24H26N2O6/c1-30-24(29)18-9-15(10-19(11-18)26-23(28)16-5-3-2-4-6-16)13-25-22(27)17-7-8-20-21(12-17)32-14-31-20/h7-12,16H,2-6,13-14H2,1H3,(H,25,27)(H,26,28)
• InChIKey: VHPTUTULAVEVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-5-cyclohexaneamidobenzoate
• IUPAC Traditional name: methyl 3-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-5-cyclohexaneamidobenzoate
• Synonyms: methyl 3-{[(1,3-benzodioxol-5-ylcarbonyl)amino]methyl}-5-[(cyclohexylcarbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.507916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7499583
• LogD (pH = 7.4): 3.749958
• Log P: 3.7499583
• Molar Refractivity: 118.5031 cm^3
• Polarizability: 44.881172 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.09
• LOG S: -6.12
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 6