{4-fluoro-7-[6-(propan-2-yl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 565574
• Molecular Formular: C17H19FN2O
• Molecular Mass: 286.3439632
• Monoisotopic Mass: 286.14814146
• SMILES: c12c(c(ccc1c1nc(C(C)C)ccc1)F)CC(O2)CN
• Canonical SMILES: NCC1Oc2c(C1)c(F)ccc2c1cccc(n1)C(C)C
• InChI: InChI=1S/C17H19FN2O/c1-10(2)15-4-3-5-16(20-15)12-6-7-14(18)13-8-11(9-19)21-17(12)13/h3-7,10-11H,8-9,19H2,1-2H3
• InChIKey: ZAWJXZVBZZZCSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-fluoro-7-[6-(propan-2-yl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: [4-fluoro-7-(6-isopropylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[4-fluoro-7-(6-isopropylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46935666
• LogD (pH = 7.4): 1.5709232
• Log P: 3.4512439
• Molar Refractivity: 80.0674 cm^3
• Polarizability: 32.402042 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -2.47
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3