4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 701819
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: n1c(n[nH]c1CN1Cc2c(OCC1)cccc2)C1CC1
• Canonical SMILES: c1ccc2c(c1)CN(CCO2)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H18N4O/c1-2-4-13-12(3-1)9-19(7-8-20-13)10-14-16-15(18-17-14)11-5-6-11/h1-4,11H,5-10H2,(H,16,17,18)
• InChIKey: DQJDHTRJQPIXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.942568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0886548
• LogD (pH = 7.4): 2.209363
• Log P: 2.3193643
• Molar Refractivity: 77.9196 cm^3
• Polarizability: 29.398785 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -1.29
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3