methyl 4-(5-methyl-4-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,3-oxazol-2-yl)benzoate

• ChemBase ID: 679509
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1nc(oc1C)c1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C23H24N4O3/c1-15-20(27-12-6-5-7-21(27)24-15)14-26(3)13-19-16(2)30-22(25-19)17-8-10-18(11-9-17)23(28)29-4/h5-12H,13-14H2,1-4H3
• InChIKey: RVTLWVQVACHNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-methyl-4-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-methyl-4-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,3-oxazol-2-yl)benzoate
• Synonyms: methyl 4-[5-methyl-4-({methyl[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1600395
• LogD (pH = 7.4): 2.6047308
• Log P: 2.7279625
• Molar Refractivity: 126.0245 cm^3
• Polarizability: 44.13119 Å^3
• Polar Surface Area: 72.87 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: 3.02
• LOG S: -4.03
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 6