1-(3-phenyl-1,2-oxazole-5-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 382834
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H21N3O2S/c24-20(19-14-18(21-25-19)16-6-2-1-3-7-16)23-10-5-9-22(11-12-23)15-17-8-4-13-26-17/h1-4,6-8,13-14H,5,9-12,15H2
• InChIKey: CJICTHIJPKRBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenyl-1,2-oxazole-5-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-phenyl-1,2-oxazole-5-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(3-phenyl-5-isoxazolyl)carbonyl]-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 103.4315 cm^3
• Polarizability: 40.193977 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2244875
• LogD (pH = 7.4): 2.8250158
• Log P: 3.1332943

供应商提供(Chembridge)

• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -2.86