ethyl 4-({4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate

• ChemBase ID: 338210
• Molecular Formular: C24H33N5O4
• Molecular Mass: 455.54992
• Monoisotopic Mass: 455.25325456
• SMILES: N1(C(=O)CCc2cn(nc2)C)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C24H33N5O4/c1-3-32-24(31)28-10-8-27(9-11-28)17-19-4-6-22-21(14-19)18-29(12-13-33-22)23(30)7-5-20-15-25-26(2)16-20/h4,6,14-16H,3,5,7-13,17-18H2,1-2H3
• InChIKey: NBXUHXQVLHUBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({4-[3-(1-methylpyrazol-4-yl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-({4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5354782
• LogD (pH = 7.4): 1.4666462
• Log P: 1.510619
• Molar Refractivity: 136.8286 cm^3
• Polarizability: 48.144627 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.57
• LOG S: -3.74
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 5