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

• ChemBase ID: 667161
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1(c(nc(n1)C1CC1)CN1Cc2c(OCC1)cccc2)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1CN1CCOc2c(C1)cccc2)C1CC1
• InChI: InChI=1S/C21H23N5O/c1-15-12-22-9-8-18(15)26-20(23-21(24-26)16-6-7-16)14-25-10-11-27-19-5-3-2-4-17(19)13-25/h2-5,8-9,12,16H,6-7,10-11,13-14H2,1H3
• InChIKey: JANKGFRTLBQAKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.021566
• LogD (pH = 7.4): 2.838801
• Log P: 3.2725668
• Molar Refractivity: 105.4782 cm^3
• Polarizability: 40.535343 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.11
• LOG S: -3.48
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4