N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-4-phenylbenzamide

• ChemBase ID: 403520
• Molecular Formular: C29H30N2O3
• Molecular Mass: 454.5601
• Monoisotopic Mass: 454.22564283
• SMILES: C(=O)(NCC(Oc1cc(CN(Cc2cocc2)C)ccc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC(CNC(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C29H30N2O3/c1-22(18-30-29(32)27-13-11-26(12-14-27)25-8-4-3-5-9-25)34-28-10-6-7-23(17-28)19-31(2)20-24-15-16-33-21-24/h3-17,21-22H,18-20H2,1-2H3,(H,30,32)
• InChIKey: NXZMJBHRECFTOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-4-phenylbenzamide
• IUPAC Traditional name: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-4-phenylbenzamide
• Synonyms: N-[2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)propyl]-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.884303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2731729
• LogD (pH = 7.4): 5.0066047
• Log P: 5.5615277
• Molar Refractivity: 135.809 cm^3
• Polarizability: 53.4562 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.44
• LOG S: -5.64
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 10