N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 652615
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N[C@@H]1C[C@@H]2N(C(=O)CNC2=O)C1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C18H19N3O5/c1-9-12-4-3-11(25-2)6-14(12)26-16(9)18(24)20-10-5-13-17(23)19-7-15(22)21(13)8-10/h3-4,6,10,13H,5,7-8H2,1-2H3,(H,19,23)(H,20,24)/t10-,13+/m1/s1
• InChIKey: GBHJVDPLBPPYHI-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.867718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51582205
• LogD (pH = 7.4): -0.5159514
• Log P: -0.5158204
• Molar Refractivity: 91.1027 cm^3
• Polarizability: 35.740036 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.42
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 3