benzyl(methyl)({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine

• ChemBase ID: 850649
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCCC1c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-25(15-17-8-3-2-4-9-17)16-18-14-20(24-28-18)22(27)26-13-7-11-21(26)19-10-5-6-12-23-19/h2-6,8-10,12,14,21H,7,11,13,15-16H2,1H3
• InChIKey: ZMPBMGCDPTYJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(methyl)({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine
• IUPAC Traditional name: benzyl(methyl)({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine
• Synonyms: N-methyl-1-phenyl-N-[(3-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-5-isoxazolyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2359415
• LogD (pH = 7.4): 2.6510718
• Log P: 2.8135314
• Molar Refractivity: 108.2524 cm^3
• Polarizability: 41.12241 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.02
• LOG S: -3.13
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6