8-methoxy-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 519908
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C1(C(=O)NCC2(N3CCCC3)CCCC2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-25-18-8-6-7-16-13-17(14-26-19(16)18)20(24)22-15-21(9-2-3-10-21)23-11-4-5-12-23/h6-8,17H,2-5,9-15H2,1H3,(H,22,24)
• InChIKey: ALMOMPWLTCOAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-[(1-pyrrolidin-1-ylcyclopentyl)methyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.6043757
• Log P: 2.6406584
• Molar Refractivity: 101.5627 cm^3
• Polarizability: 39.851738 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.533331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72785836

供应商提供(Chembridge)

• Log P: 2.74
• LOG S: -4.15
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1