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

• ChemBase ID: 636835
• Molecular Formular: C27H29N3O2S
• Molecular Mass: 459.60306
• Monoisotopic Mass: 459.19804818
• SMILES: c1(sc(cc1)C)C(=O)NCC(Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN(Cc1ccc2c(c1)cccn2)C)CNC(=O)c1ccc(s1)C
• InChI: InChI=1S/C27H29N3O2S/c1-19(16-29-27(31)26-13-6-20(2)33-26)32-24-10-7-21(8-11-24)17-30(3)18-22-9-12-25-23(15-22)5-4-14-28-25/h4-15,19H,16-18H2,1-3H3,(H,29,31)
• InChIKey: NTJIFPXGOFHBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]thiophene-2-carboxamide
• Synonyms: 5-methyl-N-[2-(4-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)propyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.540505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4992628
• LogD (pH = 7.4): 4.2344766
• Log P: 5.4904537
• Molar Refractivity: 134.0269 cm^3
• Polarizability: 52.657448 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.6
• LOG S: -5.97
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9