7-chloro-N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase ID: 717425
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(NC(=O)N2Cc3c(OCC2)ccc(c3)Cl)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N1CCOc2c(C1)cc(Cl)cc2)C
• InChI: InChI=1S/C18H23ClN4O2/c1-4-14-15(5-2)21-22(3)17(14)20-18(24)23-8-9-25-16-7-6-13(19)10-12(16)11-23/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,20,24)
• InChIKey: OGBYSKKWBIDXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC Traditional name: 7-chloro-N-(4,5-diethyl-2-methylpyrazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• Synonyms: 7-chloro-N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.722409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6307504
• LogD (pH = 7.4): 3.6311264
• Log P: 3.6311314
• Molar Refractivity: 110.32 cm^3
• Polarizability: 37.2376 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -5.0
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3