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

• ChemBase ID: 499133
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(nc(c(o1)C)CN1C(c2n(ccc2)CC1)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C21H25N3O3/c1-14-19-6-5-9-23(19)10-11-24(14)13-18-15(2)27-21(22-18)17-8-7-16(25-3)12-20(17)26-4/h5-9,12,14H,10-11,13H2,1-4H3
• InChIKey: YYDKEZIERRFWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1045234
• LogD (pH = 7.4): 3.0002012
• Log P: 3.0400794
• Molar Refractivity: 114.561 cm^3
• Polarizability: 40.604763 Å^3
• Polar Surface Area: 52.66 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: 2.92
• LOG S: -3.45
• Polar Surface Area: 52.66 Å^2
• Rotatable Bonds: 3