4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 741191
• Molecular Formular: C28H31N5O2
• Molecular Mass: 469.57804
• Monoisotopic Mass: 469.24777526
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C28H31N5O2/c34-27(25-18-24(25)22-5-2-1-3-6-22)33-15-16-35-26-8-7-21(17-23(26)20-33)19-31-11-13-32(14-12-31)28-29-9-4-10-30-28/h1-10,17,24-25H,11-16,18-20H2/t24-,25+/m0/s1
• InChIKey: SEXGONYJEVZJOK-LOSJGSFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8432608
• LogD (pH = 7.4): 3.2718163
• Log P: 3.4478722
• Molar Refractivity: 137.1105 cm^3
• Polarizability: 52.183376 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.95
• LOG S: -4.58
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5