2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]acetamide

• ChemBase ID: 326010
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: n1(nc(c(c1C)CC(=O)NCCN1Cc2c(OC(C1)C)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O2/c1-18-16-28(17-21-9-7-8-12-24(21)31-18)14-13-26-25(30)15-23-19(2)27-29(20(23)3)22-10-5-4-6-11-22/h4-12,18H,13-17H2,1-3H3,(H,26,30)
• InChIKey: QXOBNCHUIQJKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide
• Synonyms: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.605035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4834328
• LogD (pH = 7.4): 3.0246017
• Log P: 3.274974
• Molar Refractivity: 123.7321 cm^3
• Polarizability: 47.946217 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.0
• LOG S: -5.49
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6