7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(2-methyl-1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 532860
• Molecular Formular: C25H27FN4O2S
• Molecular Mass: 466.5708832
• Monoisotopic Mass: 466.18387534
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C25H27FN4O2S/c1-18-27-23(17-33-18)25(31)30-12-13-32-24-7-2-19(14-20(24)16-30)15-28-8-10-29(11-9-28)22-5-3-21(26)4-6-22/h2-7,14,17H,8-13,15-16H2,1H3
• InChIKey: WZWKOQRUJGLVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(2-methyl-1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(2-methyl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6376122
• LogD (pH = 7.4): 3.2862659
• Log P: 3.6565614
• Molar Refractivity: 128.6214 cm^3
• Polarizability: 48.19135 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.52
• LOG S: -4.16
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4