1-(4-aminoazepan-1-yl)-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase ID: 842442
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n1c(noc1CCC(=O)N1CCC(N)CCC1)c1cnccc1
• Canonical SMILES: NC1CCCN(CC1)C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H21N5O2/c17-13-4-2-9-21(10-7-13)15(22)6-5-14-19-16(20-23-14)12-3-1-8-18-11-12/h1,3,8,11,13H,2,4-7,9-10,17H2
• InChIKey: ONQZBJSASREQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminoazepan-1-yl)-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC Traditional name: 1-(4-aminoazepan-1-yl)-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• Synonyms: 1-{3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl}-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8899019
• LogD (pH = 7.4): -2.2109506
• Log P: 0.30755946
• Molar Refractivity: 96.9043 cm^3
• Polarizability: 33.412888 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.07
• LOG S: -2.41
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4