7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 519226
• Molecular Formular: C28H32N4O2S
• Molecular Mass: 488.64428
• Monoisotopic Mass: 488.22459728
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(c3ncccc3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C28H32N4O2S/c33-28(24-20-35-26-6-2-1-5-23(24)26)32-15-16-34-25-9-8-21(17-22(25)19-32)18-30-11-13-31(14-12-30)27-7-3-4-10-29-27/h3-4,7-10,17,20H,1-2,5-6,11-16,18-19H2
• InChIKey: JZYXXJJBNHBYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-4-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0724626
• LogD (pH = 7.4): 4.807925
• Log P: 5.0880723
• Molar Refractivity: 141.8106 cm^3
• Polarizability: 53.195618 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.38
• LOG S: -5.88
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4