2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 422571
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: N1(C(c2ncccc2)CCC1)CC1=Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C20H22N2O2/c1-23-19-9-4-6-16-12-15(14-24-20(16)19)13-22-11-5-8-18(22)17-7-2-3-10-21-17/h2-4,6-7,9-10,12,18H,5,8,11,13-14H2,1H3
• InChIKey: NRBRHKRFISODNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -1.84
• Polar Surface Area: 34.59 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9627273
• LogD (pH = 7.4): 2.5745728
• Log P: 2.8964093
• Molar Refractivity: 94.8609 cm^3
• Polarizability: 36.860256 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4