4-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 660986
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2c(O1)ccc(c2)OC)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-5-20-15-26(14-18-13-21(29-4)11-12-23(18)30-20)16-22-17(2)25(3)27(24(22)28)19-9-7-6-8-10-19/h6-13,20H,5,14-16H2,1-4H3
• InChIKey: BHTFDWAMVUJYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-[(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-[(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0036275
• LogD (pH = 7.4): 2.718744
• Log P: 3.2192008
• Molar Refractivity: 118.7882 cm^3
• Polarizability: 45.526104 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -2.59
• Polar Surface Area: 48.63 Å^2
• Rotatable Bonds: 3