4-{[(oxan-4-ylmethyl)carbamoyl]amino}-N-(2-phenylethyl)benzamide

• ChemBase ID: 595325
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(Nc1ccc(C(=O)NCCc2ccccc2)cc1)NCC1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCCc1ccccc1)NCC1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c26-21(23-13-10-17-4-2-1-3-5-17)19-6-8-20(9-7-19)25-22(27)24-16-18-11-14-28-15-12-18/h1-9,18H,10-16H2,(H,23,26)(H2,24,25,27)
• InChIKey: BWAUQNKMEVHSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(oxan-4-ylmethyl)carbamoyl]amino}-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 4-{[(oxan-4-ylmethyl)carbamoyl]amino}-N-(2-phenylethyl)benzamide
• Synonyms: N-(2-phenylethyl)-4-({[(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.981262
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.610324
• LogD (pH = 7.4): 2.6103232
• Log P: 2.6103241
• Molar Refractivity: 111.1306 cm^3
• Polarizability: 41.622444 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.63
• LOG S: -4.23
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7