10-methoxy-5-(1H-1,2,3-triazole-5-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 367464
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)[nH]nnc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C14H16N4O3/c1-20-12-5-2-4-10-9-18(6-3-7-21-13(10)12)14(19)11-8-15-17-16-11/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,16,17)
• InChIKey: DPTNJSBEIXRNQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-(1H-1,2,3-triazole-5-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-(3H-1,2,3-triazole-4-carbonyl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-(1H-1,2,3-triazol-5-ylcarbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.127191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32261157
• LogD (pH = 7.4): -0.7194514
• Log P: 0.4121129
• Molar Refractivity: 77.2871 cm^3
• Polarizability: 28.589346 Å^3
• Polar Surface Area: 80.34 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -2.79
• Polar Surface Area: 80.34 Å^2