{[7-chloro-2-(2-phenoxyethoxy)quinolin-3-yl]methyl}[3-(morpholin-4-yl)propyl]amine

• ChemBase ID: 426632
• Molecular Formular: C25H30ClN3O3
• Molecular Mass: 455.977
• Monoisotopic Mass: 455.19756952
• SMILES: n1c(c(cc2c1cc(cc2)Cl)CNCCCN1CCOCC1)OCCOc1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNCCCN1CCOCC1)OCCOc1ccccc1
• InChI: InChI=1S/C25H30ClN3O3/c26-22-8-7-20-17-21(19-27-9-4-10-29-11-13-30-14-12-29)25(28-24(20)18-22)32-16-15-31-23-5-2-1-3-6-23/h1-3,5-8,17-18,27H,4,9-16,19H2
• InChIKey: DDWCIRNXTRNKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[7-chloro-2-(2-phenoxyethoxy)quinolin-3-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• IUPAC Traditional name: {[7-chloro-2-(2-phenoxyethoxy)quinolin-3-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• Synonyms: N-{[7-chloro-2-(2-phenoxyethoxy)-3-quinolinyl]methyl}-3-(4-morpholinyl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5072846
• LogD (pH = 7.4): 2.5743055
• Log P: 4.234234
• Molar Refractivity: 127.32 cm^3
• Polarizability: 51.18976 Å^3
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.9
• LOG S: -4.45
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 11