[(1-benzylpyrrolidin-3-yl)methyl](methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase ID: 694299
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: n1c(occ1CN(CC1CN(Cc2ccccc2)CC1)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)CC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H29N3O/c1-16(2)20-21-19(15-24-20)14-22(3)11-18-9-10-23(13-18)12-17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3
• InChIKey: VQXPOSDMOOQKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-benzylpyrrolidin-3-yl)methyl](methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC Traditional name: [(1-benzylpyrrolidin-3-yl)methyl][(2-isopropyl-1,3-oxazol-4-yl)methyl]methylamine
• Synonyms: 1-(1-benzylpyrrolidin-3-yl)-N-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.004327
• LogD (pH = 7.4): 0.86941934
• Log P: 3.1134608
• Molar Refractivity: 98.6119 cm^3
• Polarizability: 38.415573 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -2.86
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 7