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

• ChemBase ID: 824514
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C22H22N4O3/c1-15-19(14-25(2)13-18-12-23-20-6-4-5-11-26(18)20)24-21(29-15)16-7-9-17(10-8-16)22(27)28-3/h4-12H,13-14H2,1-3H3
• InChIKey: NUVSUHMDZSTPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2501796
• LogD (pH = 7.4): 2.5013576
• Log P: 2.5965922
• Molar Refractivity: 121.433 cm^3
• Polarizability: 42.36552 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: 2.8
• LOG S: -3.68
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 6