N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]furan-2-carboxamide

• ChemBase ID: 361861
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: C(=O)(c1occc1)NCC(Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC(CNC(=O)c1ccco1)C
• InChI: InChI=1S/C26H27N3O3/c1-19(16-28-26(30)25-6-4-14-31-25)32-23-10-7-20(8-11-23)17-29(2)18-21-9-12-24-22(15-21)5-3-13-27-24/h3-15,19H,16-18H2,1-2H3,(H,28,30)
• InChIKey: TVPCXNSEAAALDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]furan-2-carboxamide
• Synonyms: N-[2-(4-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)propyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0007672
• LogD (pH = 7.4): 2.7359812
• Log P: 3.991958
• Molar Refractivity: 124.4716 cm^3
• Polarizability: 49.096737 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -4.96
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 9