3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(furan-2-yl)azepan-1-yl]propan-1-one

• ChemBase ID: 366175
• Molecular Formular: C16H19ClN2O3
• Molecular Mass: 322.78666
• Monoisotopic Mass: 322.10842016
• SMILES: N1(C(c2occc2)CCCCC1)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C16H19ClN2O3/c17-15-11-12(22-18-15)7-8-16(20)19-9-3-1-2-5-13(19)14-6-4-10-21-14/h4,6,10-11,13H,1-3,5,7-9H2
• InChIKey: KXXMNGFXDSGNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(furan-2-yl)azepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(furan-2-yl)azepan-1-yl]propan-1-one
• Synonyms: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-2-(2-furyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7882545
• LogD (pH = 7.4): 2.7882547
• Log P: 2.7882547
• Molar Refractivity: 84.3385 cm^3
• Polarizability: 31.850557 Å^3
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -3.86
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 4