{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase ID: 742783
• Molecular Formular: C23H22ClN3O3
• Molecular Mass: 423.89208
• Monoisotopic Mass: 423.13496926
• SMILES: c1(nc2c(cc1CN(Cc1nocc1)C)ccc(c2)Cl)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2cc(Cl)ccc2cc1CN(Cc1nocc1)C)OC
• InChI: InChI=1S/C23H22ClN3O3/c1-27(14-18-8-9-30-26-18)13-16-10-15-4-5-17(24)11-21(15)25-23(16)20-12-19(28-2)6-7-22(20)29-3/h4-12H,13-14H2,1-3H3
• InChIKey: WVHGQSRBTTWRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC Traditional name: {[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• Synonyms: 1-[7-chloro-2-(2,5-dimethoxyphenyl)-3-quinolinyl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9803224
• LogD (pH = 7.4): 4.3953967
• Log P: 4.5645657
• Molar Refractivity: 116.5498 cm^3
• Polarizability: 47.423275 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.62
• LOG S: -4.37
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 7