6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 537917
• Molecular Formular: C17H15FN2O4
• Molecular Mass: 330.3104032
• Monoisotopic Mass: 330.10158519
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CN)c(cc2c(c1)OCO2)C(=O)N
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cc2OCOc2cc1C(=O)N
• InChI: InChI=1S/C17H15FN2O4/c18-9-1-8-2-10(6-19)24-16(8)12(3-9)11-4-14-15(23-7-22-14)5-13(11)17(20)21/h1,3-5,10H,2,6-7,19H2,(H2,20,21)
• InChIKey: DZRUHNYNAURNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: 6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: 6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496119
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5834429
• LogD (pH = 7.4): -0.4981075
• Log P: 1.3820474
• Molar Refractivity: 83.6487 cm^3
• Polarizability: 33.18154 Å^3
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.32
• LOG S: -3.19
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 3