2-(furan-2-yl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]azepane

• ChemBase ID: 458353
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: n1c(oc(n1)CN1C(c2occc2)CCCCC1)c1ccccc1
• Canonical SMILES: C1CCN(C(CC1)c1ccco1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H21N3O2/c1-3-8-15(9-4-1)19-21-20-18(24-19)14-22-12-6-2-5-10-16(22)17-11-7-13-23-17/h1,3-4,7-9,11,13,16H,2,5-6,10,12,14H2
• InChIKey: TWYBHMJJVNAKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]azepane
• Synonyms: 2-(2-furyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0456071
• LogD (pH = 7.4): 2.7203805
• Log P: 3.1334407
• Molar Refractivity: 103.3716 cm^3
• Polarizability: 35.8576 Å^3
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.09
• LOG S: -3.19
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 4