N-(2-{[5-(oxolan-2-yl)thiophen-2-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 636778
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: s1c(C(=O)NCCNC(=O)c2cnccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H19N3O3S/c21-16(12-3-1-7-18-11-12)19-8-9-20-17(22)15-6-5-14(24-15)13-4-2-10-23-13/h1,3,5-7,11,13H,2,4,8-10H2,(H,19,21)(H,20,22)
• InChIKey: DSRJQERKBJHHRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[5-(oxolan-2-yl)thiophen-2-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[5-(oxolan-2-yl)thiophen-2-yl]formamido}ethyl)pyridine-3-carboxamide
• Synonyms: N-[2-({[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}amino)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.549182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0874877
• LogD (pH = 7.4): 1.092524
• Log P: 1.092589
• Molar Refractivity: 91.3926 cm^3
• Polarizability: 34.437267 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.36
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6