4-(2-{[3-(furan-2-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzamide

• ChemBase ID: 441665
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c12OC(Cc2cccc1c1ccc(C(=O)N)cc1)CNC(=O)CCc1occc1
• Canonical SMILES: O=C(CCc1ccco1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C23H22N2O4/c24-23(27)16-8-6-15(7-9-16)20-5-1-3-17-13-19(29-22(17)20)14-25-21(26)11-10-18-4-2-12-28-18/h1-9,12,19H,10-11,13-14H2,(H2,24,27)(H,25,26)
• InChIKey: CRBWQIVOLMFSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[3-(furan-2-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzamide
• IUPAC Traditional name: 4-(2-{[3-(furan-2-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzamide
• Synonyms: 4-[2-({[3-(2-furyl)propanoyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6182055
• LogD (pH = 7.4): 2.6182063
• Log P: 2.6182063
• Molar Refractivity: 108.977 cm^3
• Polarizability: 42.763664 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -5.13
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 7