5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylfuran-2-carboxamide

• ChemBase ID: 569043
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1(oc(C(=O)NC)cc1)c1c2OC(Cc2ccc1)CN
• Canonical SMILES: NCC1Oc2c(C1)cccc2c1ccc(o1)C(=O)NC
• InChI: InChI=1S/C15H16N2O3/c1-17-15(18)13-6-5-12(20-13)11-4-2-3-9-7-10(8-16)19-14(9)11/h2-6,10H,7-8,16H2,1H3,(H,17,18)
• InChIKey: PAPSGVYHPBKFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylfuran-2-carboxamide
• Synonyms: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.355935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.145455
• LogD (pH = 7.4): -1.0601244
• Log P: 0.8200358
• Molar Refractivity: 74.8305 cm^3
• Polarizability: 29.74636 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -1.72