methyl 3-benzamido-5-{[(2,2-dimethyloxan-4-yl)formamido]methyl}benzoate

• ChemBase ID: 596483
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCOC(C2)(C)C)cc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C24H28N2O5/c1-24(2)14-18(9-10-31-24)21(27)25-15-16-11-19(23(29)30-3)13-20(12-16)26-22(28)17-7-5-4-6-8-17/h4-8,11-13,18H,9-10,14-15H2,1-3H3,(H,25,27)(H,26,28)
• InChIKey: PJNONYAZOIWJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-5-{[(2,2-dimethyloxan-4-yl)formamido]methyl}benzoate
• IUPAC Traditional name: methyl 3-benzamido-5-{[(2,2-dimethyloxan-4-yl)formamido]methyl}benzoate
• Synonyms: methyl 3-(benzoylamino)-5-({[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.995486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1313798
• LogD (pH = 7.4): 3.1313791
• Log P: 3.13138
• Molar Refractivity: 119.3417 cm^3
• Polarizability: 45.10901 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.56
• LOG S: -5.72
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 6