N-cyclopropyl-2-ethyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)butanamide

• ChemBase ID: 498375
• Molecular Formular: C21H31NO3
• Molecular Mass: 345.47574
• Monoisotopic Mass: 345.23039386
• SMILES: N(C(=O)C(CC)CC)(C1CC1)Cc1ccc(OCC2(COC2)C)cc1
• Canonical SMILES: CCC(C(=O)N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1)CC
• InChI: InChI=1S/C21H31NO3/c1-4-17(5-2)20(23)22(18-8-9-18)12-16-6-10-19(11-7-16)25-15-21(3)13-24-14-21/h6-7,10-11,17-18H,4-5,8-9,12-15H2,1-3H3
• InChIKey: OMIZBIBFIRSDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-ethyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)butanamide
• IUPAC Traditional name: N-cyclopropyl-2-ethyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)butanamide
• Synonyms: N-cyclopropyl-2-ethyl-N-{4-[(3-methyl-3-oxetanyl)methoxy]benzyl}butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8045545
• LogD (pH = 7.4): 3.804555
• Log P: 3.804555
• Molar Refractivity: 99.1313 cm^3
• Polarizability: 39.066013 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -3.32
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7