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

• ChemBase ID: 818535
• Molecular Formular: C27H33N5O
• Molecular Mass: 443.58382
• Monoisotopic Mass: 443.2685107
• SMILES: c1(N2CCN(Cc3cc4c(OCCN(C4)CCCc4ccccc4)cc3)CC2)ncccn1
• Canonical SMILES: c1ccc(cc1)CCCN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C27H33N5O/c1-2-6-23(7-3-1)8-4-13-30-18-19-33-26-10-9-24(20-25(26)22-30)21-31-14-16-32(17-15-31)27-28-11-5-12-29-27/h1-3,5-7,9-12,20H,4,8,13-19,21-22H2
• InChIKey: JZFLIJDRECBZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenylpropyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(3-phenylpropyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(3-phenylpropyl)-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): 0.38866845
• LogD (pH = 7.4): 3.316919
• Log P: 4.4780617
• Molar Refractivity: 134.7651 cm^3
• Polarizability: 51.33495 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.7
• LOG S: -4.16
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7