5-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-1-[(3-methylphenyl)methyl]azepan-2-one

• ChemBase ID: 462891
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)CCC(N(Cc2onc(c2)C)C)CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CCC1=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-15-5-4-6-17(11-15)13-23-10-9-18(7-8-20(23)24)22(3)14-19-12-16(2)21-25-19/h4-6,11-12,18H,7-10,13-14H2,1-3H3
• InChIKey: MBMNVRRZMDKCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-1-[(3-methylphenyl)methyl]azepan-2-one
• IUPAC Traditional name: 5-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-1-[(3-methylphenyl)methyl]azepan-2-one
• Synonyms: 1-(3-methylbenzyl)-5-{methyl[(3-methyl-5-isoxazolyl)methyl]amino}-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.70817804
• LogD (pH = 7.4): 1.0443897
• Log P: 2.1607225
• Molar Refractivity: 99.8867 cm^3
• Polarizability: 38.004097 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -2.35
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5