N-cyclopentyl-2-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]propanamide

• ChemBase ID: 318751
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c(cc(o1)CN(C(C(=O)NC1CCCC1)C)C)c1cnccc1
• Canonical SMILES: CN(C(C(=O)NC1CCCC1)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H24N4O2/c1-13(18(23)20-15-7-3-4-8-15)22(2)12-16-10-17(21-24-16)14-6-5-9-19-11-14/h5-6,9-11,13,15H,3-4,7-8,12H2,1-2H3,(H,20,23)
• InChIKey: XOBUXIJWZDNPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]propanamide
• IUPAC Traditional name: N-cyclopentyl-2-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]propanamide
• Synonyms: N-cyclopentyl-2-{methyl[(3-pyridin-3-ylisoxazol-5-yl)methyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 36.787315 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.957237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5187986
• LogD (pH = 7.4): 1.7395328
• Log P: 1.8327752
• Molar Refractivity: 92.2381 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -3.06