methyl 4-[5-methyl-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1,3-oxazol-2-yl]benzoate

• ChemBase ID: 490805
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(c2n(ccc2)CC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C21H23N3O3/c1-14-19-5-4-10-23(19)11-12-24(14)13-18-15(2)27-20(22-18)16-6-8-17(9-7-16)21(25)26-3/h4-10,14H,11-13H2,1-3H3
• InChIKey: ZKIUZBHGEMGNQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5-methyl-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1,3-oxazol-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[5-methyl-4-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1,3-oxazol-2-yl]benzoate
• Synonyms: methyl 4-{5-methyl-4-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-1,3-oxazol-2-yl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3761258
• LogD (pH = 7.4): 3.3140852
• Log P: 3.3588989
• Molar Refractivity: 113.6599 cm^3
• Polarizability: 39.988426 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.4
• LOG S: -4.27
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4