N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyridine-2-carboxamide

• ChemBase ID: 744405
• Molecular Formular: C24H26N2O3S
• Molecular Mass: 422.53984
• Monoisotopic Mass: 422.1664137
• SMILES: N(C(=O)c1ncccc1)(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccccn1)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C24H26N2O3S/c27-24(23-8-1-2-11-25-23)26(17-22-7-4-12-28-22)16-20-5-3-6-21(15-20)29-13-9-19-10-14-30-18-19/h1-3,5-6,8,10-11,14-15,18,22H,4,7,9,12-13,16-17H2
• InChIKey: JMZAMGRIYNULBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyridine-2-carboxamide
• Synonyms: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.218368
• LogD (pH = 7.4): 4.2183833
• Log P: 4.2183833
• Molar Refractivity: 118.2048 cm^3
• Polarizability: 45.39467 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.08
• LOG S: -5.4
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9