{5-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 672325
• Molecular Formular: C20H22F2N2O2
• Molecular Mass: 360.3976864
• Monoisotopic Mass: 360.16493439
• SMILES: c1(c(cc(cc1F)Oc1cc2c(OC(C2)CN)cc1)F)CN1CCCC1
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2)Oc1cc(F)c(c(c1)F)CN1CCCC1
• InChI: InChI=1S/C20H22F2N2O2/c21-18-9-15(10-19(22)17(18)12-24-5-1-2-6-24)25-14-3-4-20-13(7-14)8-16(11-23)26-20/h3-4,7,9-10,16H,1-2,5-6,8,11-12,23H2
• InChIKey: PYIRBEGRMIDDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: {5-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• Synonyms: ({5-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2935156
• LogD (pH = 7.4): 1.2034855
• Log P: 3.2511315
• Molar Refractivity: 96.2081 cm^3
• Polarizability: 36.908394 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -3.34
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5