1-{[2-methyl-5-(1,2-oxazol-5-yl)furan-3-yl]sulfonyl}azepan-4-amine

• ChemBase ID: 850081
• Molecular Formular: C14H19N3O4S
• Molecular Mass: 325.38336
• Monoisotopic Mass: 325.1096271
• SMILES: S(=O)(=O)(c1cc(oc1C)c1oncc1)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)S(=O)(=O)c1cc(oc1C)c1ccno1
• InChI: InChI=1S/C14H19N3O4S/c1-10-14(9-13(20-10)12-4-6-16-21-12)22(18,19)17-7-2-3-11(15)5-8-17/h4,6,9,11H,2-3,5,7-8,15H2,1H3
• InChIKey: RKISRDJOJWTBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-methyl-5-(1,2-oxazol-5-yl)furan-3-yl]sulfonyl}azepan-4-amine
• IUPAC Traditional name: 1-[2-methyl-5-(1,2-oxazol-5-yl)furan-3-ylsulfonyl]azepan-4-amine
• Synonyms: 1-{[5-(5-isoxazolyl)-2-methyl-3-furyl]sulfonyl}-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.072268
• LogD (pH = 7.4): -2.5282543
• Log P: -0.053250965
• Molar Refractivity: 82.032 cm^3
• Polarizability: 33.080593 Å^3
• Polar Surface Area: 102.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.06
• LOG S: -1.47
• Polar Surface Area: 102.57 Å^2
• Rotatable Bonds: 2