5-[(methylsulfanyl)methyl]-N-[1-(pyridine-3-carbonyl)azepan-3-yl]furan-2-carboxamide

• ChemBase ID: 440582
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: N1(C(=O)c2cnccc2)CC(NC(=O)c2oc(cc2)CSC)CCCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)NC1CCCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H23N3O3S/c1-26-13-16-7-8-17(25-16)18(23)21-15-6-2-3-10-22(12-15)19(24)14-5-4-9-20-11-14/h4-5,7-9,11,15H,2-3,6,10,12-13H2,1H3,(H,21,23)
• InChIKey: IYPKNPOUUWBPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylsulfanyl)methyl]-N-[1-(pyridine-3-carbonyl)azepan-3-yl]furan-2-carboxamide
• IUPAC Traditional name: 5-[(methylsulfanyl)methyl]-N-[1-(pyridine-3-carbonyl)azepan-3-yl]furan-2-carboxamide
• Synonyms: 5-[(methylthio)methyl]-N-[1-(pyridin-3-ylcarbonyl)azepan-3-yl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5301657
• LogD (pH = 7.4): 1.5350426
• Log P: 1.5351053
• Molar Refractivity: 102.5671 cm^3
• Polarizability: 38.655426 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -2.3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5