4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase ID: 608264
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H26N2O4S/c1-24-10-14-4-5-15(23-14)16(20)19-8-9-22-13-17(21,12-19)11-18-6-2-3-7-18/h4-5,21H,2-3,6-13H2,1H3
• InChIKey: IPORXSWEIHHGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• Synonyms: 4-{5-[(methylthio)methyl]-2-furoyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.263744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7238746
• LogD (pH = 7.4): -1.1204652
• Log P: 0.4659827
• Molar Refractivity: 95.3344 cm^3
• Polarizability: 36.615788 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.74
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 5