3-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide

• ChemBase ID: 361789
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)c1c(cco1)C
• Canonical SMILES: O=C(c1occc1C)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C20H18N2O3/c1-13-7-10-24-18(13)20(23)22-12-16-11-15-3-2-4-17(19(15)25-16)14-5-8-21-9-6-14/h2-10,16H,11-12H2,1H3,(H,22,23)
• InChIKey: RGRSIIRHBFQODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide
• Synonyms: 3-methyl-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-furamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -5.48
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.742062
• LogD (pH = 7.4): 2.793777
• Log P: 2.7944884
• Molar Refractivity: 93.9765 cm^3
• Polarizability: 36.907322 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.524735
• H Acceptors: 3