N-[3-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethoxy)phenyl]propanamide

• ChemBase ID: 834702
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)COc1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C20H25N3O3/c1-3-17-18-9-6-10-22(18)11-12-23(17)20(25)14-26-16-8-5-7-15(13-16)21-19(24)4-2/h5-10,13,17H,3-4,11-12,14H2,1-2H3,(H,21,24)
• InChIKey: MRMHKDMVVSEPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethoxy)phenyl]propanamide
• IUPAC Traditional name: N-[3-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethoxy)phenyl]propanamide
• Synonyms: N-{3-[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethoxy]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5878205
• LogD (pH = 7.4): 2.5878203
• Log P: 2.5878205
• Molar Refractivity: 100.8307 cm^3
• Polarizability: 38.397 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.1
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 6