4-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,4-oxazepane

• ChemBase ID: 535672
• Molecular Formular: C14H19NO3S
• Molecular Mass: 281.37056
• Monoisotopic Mass: 281.10856447
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCCOCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCOCCC1
• InChI: InChI=1S/C14H19NO3S/c16-14(15-6-2-8-17-10-7-15)13-5-4-12(19-13)11-3-1-9-18-11/h4-5,11H,1-3,6-10H2
• InChIKey: WMECJYAWQXGHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,4-oxazepane
• IUPAC Traditional name: 4-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,4-oxazepane
• Synonyms: 4-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4993596
• LogD (pH = 7.4): 1.4993596
• Log P: 1.4993596
• Molar Refractivity: 74.322 cm^3
• Polarizability: 28.382679 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.56
• LOG S: -1.73
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2