N-{5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridin-2-yl}cyclopropanecarboxamide

• ChemBase ID: 842381
• Molecular Formular: C18H18FN3O2
• Molecular Mass: 327.3528232
• Monoisotopic Mass: 327.13830505
• SMILES: c12c(cc(cc1c1cnc(NC(=O)C3CC3)cc1)F)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc(nc1)NC(=O)C1CC1
• InChI: InChI=1S/C18H18FN3O2/c19-13-5-12-6-14(8-20)24-17(12)15(7-13)11-3-4-16(21-9-11)22-18(23)10-1-2-10/h3-5,7,9-10,14H,1-2,6,8,20H2,(H,21,22,23)
• InChIKey: ITSORDVCMLQYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridin-2-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridin-2-yl}cyclopropanecarboxamide
• Synonyms: N-{5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridin-2-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.020168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6666205
• LogD (pH = 7.4): 0.4222945
• Log P: 2.3024652
• Molar Refractivity: 89.2222 cm^3
• Polarizability: 34.787952 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.12
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4