N-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]-2-methylphenyl}furan-2-carboxamide

• ChemBase ID: 710223
• Molecular Formular: C21H18N2O5
• Molecular Mass: 378.37802
• Monoisotopic Mass: 378.12157169
• SMILES: C(=O)(Nc1c(cc(C(=O)NCc2cc3c(OCO3)cc2)cc1)C)c1occc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)NC(=O)c1ccco1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N2O5/c1-13-9-15(5-6-16(13)23-21(25)18-3-2-8-26-18)20(24)22-11-14-4-7-17-19(10-14)28-12-27-17/h2-10H,11-12H2,1H3,(H,22,24)(H,23,25)
• InChIKey: RGBOXVCUKQMTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]-2-methylphenyl}furan-2-carboxamide
• IUPAC Traditional name: N-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]-2-methylphenyl}furan-2-carboxamide
• Synonyms: N-(4-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}-2-methylphenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.334613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0608208
• LogD (pH = 7.4): 3.0607736
• Log P: 3.0608215
• Molar Refractivity: 103.3782 cm^3
• Polarizability: 38.34006 Å^3
• Polar Surface Area: 89.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.22
• LOG S: -3.85
• Polar Surface Area: 89.8 Å^2
• Rotatable Bonds: 5