{5-chloro-7-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 861871
• Molecular Formular: C19H22ClN3O
• Molecular Mass: 343.85048
• Monoisotopic Mass: 343.14514002
• SMILES: c12c(c3ncc(CN4CCCC4)cc3)cc(cc1CC(O2)CN)Cl
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C19H22ClN3O/c20-15-7-14-8-16(10-21)24-19(14)17(9-15)18-4-3-13(11-22-18)12-23-5-1-2-6-23/h3-4,7,9,11,16H,1-2,5-6,8,10,12,21H2
• InChIKey: CALZTZGEOSWGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-chloro-7-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: {5-chloro-7-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• Synonyms: ({5-chloro-7-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2918537
• LogD (pH = 7.4): -0.6228971
• Log P: 2.8848884
• Molar Refractivity: 96.9466 cm^3
• Polarizability: 39.174637 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -2.3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 4