benzyl({[3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine

• ChemBase ID: 527862
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(C(=O)N2CC(CC2)C2CCCCC2)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCC(C1)C1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-25(15-18-8-4-2-5-9-18)17-21-14-22(24-28-21)23(27)26-13-12-20(16-26)19-10-6-3-7-11-19/h2,4-5,8-9,14,19-20H,3,6-7,10-13,15-17H2,1H3
• InChIKey: NKMNWNQZLMGPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine
• IUPAC Traditional name: benzyl({[3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine
• Synonyms: N-benzyl-1-{3-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]-5-isoxazolyl}-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4162781
• LogD (pH = 7.4): 3.8174903
• Log P: 3.9798431
• Molar Refractivity: 112.1956 cm^3
• Polarizability: 42.750225 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.89
• LOG S: -4.24
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6