N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylpiperazine-1-carboxamide

• ChemBase ID: 860281
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C(=O)(N1CCN(CC1)C)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H25N3O3/c1-19-6-8-20(9-7-19)17(21)18-11-13-10-14-4-3-5-15(22-2)16(14)23-12-13/h3-5,13H,6-12H2,1-2H3,(H,18,21)
• InChIKey: QKVNPLRYKKRWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylpiperazine-1-carboxamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylpiperazine-1-carboxamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-methylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7445945
• LogD (pH = 7.4): 0.63343567
• Log P: 0.78510237
• Molar Refractivity: 88.818 cm^3
• Polarizability: 34.35959 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.11
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3