2-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 471970
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)OC)C(c2ncccc2)CCC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C20H24N2O3/c1-23-18-13-20-19(24-10-5-11-25-20)12-15(18)14-22-9-4-7-17(22)16-6-2-3-8-21-16/h2-3,6,8,12-13,17H,4-5,7,9-11,14H2,1H3
• InChIKey: AVJPNKZEPHOBPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2656629
• LogD (pH = 7.4): 2.448482
• Log P: 2.53609
• Molar Refractivity: 96.1065 cm^3
• Polarizability: 37.687767 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -1.12
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 4