ethyl 4-{[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate

• ChemBase ID: 447536
• Molecular Formular: C25H32N4O5
• Molecular Mass: 468.54538
• Monoisotopic Mass: 468.23727014
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C25H32N4O5/c1-2-32-25(31)28-11-9-27(10-12-28)16-18-7-8-21-19(15-18)17-29(13-14-33-21)24(30)23-20-5-3-4-6-22(20)34-26-23/h7-8,15H,2-6,9-14,16-17H2,1H3
• InChIKey: SGTZRYKOCPGCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{[4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 1.6497511
• LogD (pH = 7.4): 2.580799
• Log P: 2.6247685
• Molar Refractivity: 127.8565 cm^3
• Polarizability: 48.184166 Å^3
• Polar Surface Area: 88.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.42
• LOG S: -4.33
• Polar Surface Area: 88.35 Å^2
• Rotatable Bonds: 3