2-butyl-4-(1-methyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 345255
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(C(=O)N2Cc3c(OC(C2)CCCC)cccc3)n(ncc1)C
• Canonical SMILES: CCCCC1Oc2ccccc2CN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H23N3O2/c1-3-4-8-15-13-21(18(22)16-10-11-19-20(16)2)12-14-7-5-6-9-17(14)23-15/h5-7,9-11,15H,3-4,8,12-13H2,1-2H3
• InChIKey: JDEGCFLPXGPSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-4-(1-methyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2-butyl-4-(2-methylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 2-butyl-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8425963
• LogD (pH = 7.4): 2.8426108
• Log P: 2.842611
• Molar Refractivity: 100.9623 cm^3
• Polarizability: 34.16693 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.54
• LOG S: -4.05
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2