N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrrolidine-1-carboxamide

• ChemBase ID: 722277
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(N1CCCC1)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)N1CCCC1
• InChI: InChI=1S/C16H22N2O3/c1-20-14-5-4-13-8-12(11-21-15(13)9-14)10-17-16(19)18-6-2-3-7-18/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,17,19)
• InChIKey: AHHLRGDKONXATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrrolidine-1-carboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.34378
• LogD (pH = 7.4): 1.3437803
• Log P: 1.3437803
• Molar Refractivity: 80.3089 cm^3
• Polarizability: 30.991528 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.35
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3