methyl 4-(5-methyl-4-{[methyl(quinoxalin-6-ylmethyl)amino]methyl}-1,3-oxazol-2-yl)benzoate

• ChemBase ID: 341306
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(Cc1cc2nccnc2cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN(Cc1ccc2c(c1)nccn2)C)C
• InChI: InChI=1S/C23H22N4O3/c1-15-21(26-22(30-15)17-5-7-18(8-6-17)23(28)29-3)14-27(2)13-16-4-9-19-20(12-16)25-11-10-24-19/h4-12H,13-14H2,1-3H3
• InChIKey: ZTUHSWNYIRMVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-methyl-4-{[methyl(quinoxalin-6-ylmethyl)amino]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-methyl-4-{[methyl(quinoxalin-6-ylmethyl)amino]methyl}-1,3-oxazol-2-yl)benzoate
• Synonyms: methyl 4-(5-methyl-4-{[methyl(6-quinoxalinylmethyl)amino]methyl}-1,3-oxazol-2-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4650894
• LogD (pH = 7.4): 2.9833176
• Log P: 3.21612
• Molar Refractivity: 123.0695 cm^3
• Polarizability: 45.142635 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.88
• LOG S: -3.87
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6