4-{5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}-1,4-oxazepane

• ChemBase ID: 700740
• Molecular Formular: C18H22N4O4S
• Molecular Mass: 390.45668
• Monoisotopic Mass: 390.1361762
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N4CCCOCC4)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1nonc1C)N1CCOCCC1
• InChI: InChI=1S/C18H22N4O4S/c1-12-16(20-26-19-12)18(24)22-8-2-4-13(22)14-5-6-15(27-14)17(23)21-7-3-10-25-11-9-21/h5-6,13H,2-4,7-11H2,1H3
• InChIKey: UIKKWQDLTHLEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}-1,4-oxazepane
• IUPAC Traditional name: 4-{5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}-1,4-oxazepane
• Synonyms: 4-[(5-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7521142
• LogD (pH = 7.4): 0.7521142
• Log P: 0.7521142
• Molar Refractivity: 100.8294 cm^3
• Polarizability: 37.134243 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.19
• LOG S: -3.06
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 3