2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidine-1-carbonyl)pyridine

• ChemBase ID: 360200
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C(=O)(N1CCCC1)c1cc(ncc1)CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H24N2O3/c1-25-19-6-4-5-16-11-15(14-26-20(16)19)12-18-13-17(7-8-22-18)21(24)23-9-2-3-10-23/h4-8,13,15H,2-3,9-12,14H2,1H3
• InChIKey: RSBUORWBOTXFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidine-1-carbonyl)pyridine
• Synonyms: 2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-(pyrrolidin-1-ylcarbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4378016
• LogD (pH = 7.4): 2.4456384
• Log P: 2.4457393
• Molar Refractivity: 99.8947 cm^3
• Polarizability: 38.17492 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -3.48
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4