3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide

• ChemBase ID: 329750
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: c1([nH]nc(c1)CNC(=O)CCN1Cc2c(OC(C1)C)ccc(c2)Cl)c1ccccc1
• Canonical SMILES: O=C(NCc1n[nH]c(c1)c1ccccc1)CCN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C23H25ClN4O2/c1-16-14-28(15-18-11-19(24)7-8-22(18)30-16)10-9-23(29)25-13-20-12-21(27-26-20)17-5-3-2-4-6-17/h2-8,11-12,16H,9-10,13-15H2,1H3,(H,25,29)(H,26,27)
• InChIKey: RDYQDFQKSZGJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide
• Synonyms: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.516948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5169196
• LogD (pH = 7.4): 3.112404
• Log P: 3.4151511
• Molar Refractivity: 118.6129 cm^3
• Polarizability: 46.935722 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.76
• LOG S: -5.95
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6