methyl 3-(cyclobutylmethoxy)-5-{[(2-methylpyridin-4-yl)methyl]carbamoyl}benzoate

• ChemBase ID: 743673
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)NCc1cc(ncc1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NCc1ccnc(c1)C
• InChI: InChI=1S/C21H24N2O4/c1-14-8-16(6-7-22-14)12-23-20(24)17-9-18(21(25)26-2)11-19(10-17)27-13-15-4-3-5-15/h6-11,15H,3-5,12-13H2,1-2H3,(H,23,24)
• InChIKey: VUBPVKPTHVVXIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclobutylmethoxy)-5-{[(2-methylpyridin-4-yl)methyl]carbamoyl}benzoate
• IUPAC Traditional name: methyl 3-(cyclobutylmethoxy)-5-{[(2-methylpyridin-4-yl)methyl]carbamoyl}benzoate
• Synonyms: methyl 3-(cyclobutylmethoxy)-5-({[(2-methyl-4-pyridinyl)methyl]amino}carbonyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3553784
• LogD (pH = 7.4): 2.7479808
• Log P: 2.7566848
• Molar Refractivity: 102.1118 cm^3
• Polarizability: 39.044006 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -3.35
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8