3-butanamido-N-[(4-phenyloxan-4-yl)methyl]benzamide

• ChemBase ID: 741307
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C(=O)(NCC1(c2ccccc2)CCOCC1)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-2-7-21(26)25-20-11-6-8-18(16-20)22(27)24-17-23(12-14-28-15-13-23)19-9-4-3-5-10-19/h3-6,8-11,16H,2,7,12-15,17H2,1H3,(H,24,27)(H,25,26)
• InChIKey: QOVGKOWEJIXWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-[(4-phenyloxan-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-butanamido-N-[(4-phenyloxan-4-yl)methyl]benzamide
• Synonyms: 3-(butyrylamino)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.771866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3639686
• LogD (pH = 7.4): 3.3639686
• Log P: 3.3639686
• Molar Refractivity: 111.9106 cm^3
• Polarizability: 42.32644 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -4.57
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7