4-[8-methyl-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)quinolin-2-yl]piperazin-2-one

• ChemBase ID: 843049
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c(cc2c(n1)c(ccc2)C)CN(Cc1onc(c1)C)C)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1nc2c(cc1CN(Cc1onc(c1)C)C)cccc2C
• InChI: InChI=1S/C21H25N5O2/c1-14-5-4-6-16-10-17(11-25(3)12-18-9-15(2)24-28-18)21(23-20(14)16)26-8-7-22-19(27)13-26/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,22,27)
• InChIKey: UHIGJVGIUALYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[8-methyl-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)quinolin-2-yl]piperazin-2-one
• IUPAC Traditional name: 4-[8-methyl-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)quinolin-2-yl]piperazin-2-one
• Synonyms: 4-[8-methyl-3-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)-2-quinolinyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6906187
• LogD (pH = 7.4): 2.0215912
• Log P: 2.1518016
• Molar Refractivity: 109.6634 cm^3
• Polarizability: 42.06678 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.86
• LOG S: -2.54
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5