4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 440471
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: c1(C(=O)N2Cc3c(OC(c4cscc4)C2)ccc(c3)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)C
• InChI: InChI=1S/C21H22N2O3S/c1-4-17-20(14(3)26-22-17)21(24)23-10-16-9-13(2)5-6-18(16)25-19(11-23)15-7-8-27-12-15/h5-9,12,19H,4,10-11H2,1-3H3
• InChIKey: DOSFRJCZHPEFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1406245
• LogD (pH = 7.4): 4.140631
• Log P: 4.140631
• Molar Refractivity: 106.2765 cm^3
• Polarizability: 39.607685 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.71
• LOG S: -5.36
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 2