N-cyclopropyl-2-ethyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}butanamide

• ChemBase ID: 471871
• Molecular Formular: C22H33NO3
• Molecular Mass: 359.50232
• Monoisotopic Mass: 359.24604392
• SMILES: N(C(=O)C(CC)CC)(C1CC1)Cc1cc(OCC2OCCCC2)ccc1
• Canonical SMILES: CCC(C(=O)N(C1CC1)Cc1cccc(c1)OCC1CCCCO1)CC
• InChI: InChI=1S/C22H33NO3/c1-3-18(4-2)22(24)23(19-11-12-19)15-17-8-7-10-20(14-17)26-16-21-9-5-6-13-25-21/h7-8,10,14,18-19,21H,3-6,9,11-13,15-16H2,1-2H3
• InChIKey: OTPVAMFYVYVFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-ethyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}butanamide
• IUPAC Traditional name: N-cyclopropyl-2-ethyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}butanamide
• Synonyms: N-cyclopropyl-2-ethyl-N-[3-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]butanamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 103.8054 cm^3
• Polarizability: 40.908333 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4452467
• LogD (pH = 7.4): 4.445247
• Log P: 4.445247

供应商提供(Chembridge)

• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 3.92
• LOG S: -3.99