N-(3-{[(furan-2-ylmethyl)(pyridin-4-ylmethyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase ID: 510577
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N(C(=O)COc1cc(NC(=O)CC)ccc1)(Cc1occc1)Cc1ccncc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N(Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C22H23N3O4/c1-2-21(26)24-18-5-3-6-19(13-18)29-16-22(27)25(15-20-7-4-12-28-20)14-17-8-10-23-11-9-17/h3-13H,2,14-16H2,1H3,(H,24,26)
• InChIKey: RSQAYJMNZOIYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(furan-2-ylmethyl)(pyridin-4-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC Traditional name: N-(3-{[(furan-2-ylmethyl)(pyridin-4-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• Synonyms: N-(3-{2-[(2-furylmethyl)(pyridin-4-ylmethyl)amino]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0541344
• LogD (pH = 7.4): 2.1621144
• Log P: 2.163734
• Molar Refractivity: 109.1705 cm^3
• Polarizability: 41.460205 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -2.46
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 9