(5-{2-[(dimethylamino)methyl]phenoxy}-2,3-dihydro-1-benzofuran-2-yl)methanamine

• ChemBase ID: 717924
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: O1c2c(cc(Oc3c(CN(C)C)cccc3)cc2)CC1CN
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2)Oc1ccccc1CN(C)C
• InChI: InChI=1S/C18H22N2O2/c1-20(2)12-13-5-3-4-6-17(13)21-15-7-8-18-14(9-15)10-16(11-19)22-18/h3-9,16H,10-12,19H2,1-2H3
• InChIKey: GFHPSQTVYQKNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{2-[(dimethylamino)methyl]phenoxy}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• IUPAC Traditional name: (5-{2-[(dimethylamino)methyl]phenoxy}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• Synonyms: (2-{[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy}benzyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0860765
• LogD (pH = 7.4): -0.22729151
• Log P: 2.5599303
• Molar Refractivity: 88.2343 cm^3
• Polarizability: 34.63794 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: 2.33
• LOG S: -2.36
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5