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

• ChemBase ID: 655791
• Molecular Formular: C24H31N5O2
• Molecular Mass: 421.53524
• Monoisotopic Mass: 421.24777526
• SMILES: N1(C(=O)C2CCCC2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1)C1CCCC1
• InChI: InChI=1S/C24H31N5O2/c30-23(20-4-1-2-5-20)29-14-15-31-22-7-6-19(16-21(22)18-29)17-27-10-12-28(13-11-27)24-25-8-3-9-26-24/h3,6-9,16,20H,1-2,4-5,10-15,17-18H2
• InChIKey: XQBHKISOTZNJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentanecarbonyl-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-cyclopentanecarbonyl-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(cyclopentylcarbonyl)-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): 1.3115748
• LogD (pH = 7.4): 2.7401304
• Log P: 2.9161866
• Molar Refractivity: 121.6689 cm^3
• Polarizability: 46.272266 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -3.11
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4