N-cyclopropyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-4-phenylbenzamide

• ChemBase ID: 543633
• Molecular Formular: C28H29NO3
• Molecular Mass: 427.53476
• Monoisotopic Mass: 427.21474379
• SMILES: N(C(=O)c1ccc(cc1)c1ccccc1)(C1CC1)Cc1ccc(OCC2(COC2)C)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H29NO3/c1-28(18-31-19-28)20-32-26-15-7-21(8-16-26)17-29(25-13-14-25)27(30)24-11-9-23(10-12-24)22-5-3-2-4-6-22/h2-12,15-16,25H,13-14,17-20H2,1H3
• InChIKey: MIOQNHZKPNHOCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-4-phenylbenzamide
• IUPAC Traditional name: N-cyclopropyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-4-phenylbenzamide
• Synonyms: N-cyclopropyl-N-{4-[(3-methyl-3-oxetanyl)methoxy]benzyl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.173295
• LogD (pH = 7.4): 5.1732955
• Log P: 5.1732955
• Molar Refractivity: 126.5346 cm^3
• Polarizability: 50.22596 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.31
• LOG S: -5.83
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8