N-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 697112
• Molecular Formular: C17H29N3O3
• Molecular Mass: 323.43046
• Monoisotopic Mass: 323.2208918
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC(CN1CCCCCC1)O
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C17H29N3O3/c1-13(2)9-14-10-16(23-19-14)17(22)18-11-15(21)12-20-7-5-3-4-6-8-20/h10,13,15,21H,3-9,11-12H2,1-2H3,(H,18,22)
• InChIKey: SHRNDEBHEUMZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-[3-(1-azepanyl)-2-hydroxypropyl]-3-isobutyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.437312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6514963
• LogD (pH = 7.4): -0.08757468
• Log P: 1.5788468
• Molar Refractivity: 90.4452 cm^3
• Polarizability: 34.454487 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.59
• LOG S: -3.77
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 7