2-butyl-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 569807
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1(c(CN2Cc3c(OC(C2)CCCC)cccc3)ccc1)c1ncccn1
• Canonical SMILES: CCCCC1CN(Cc2c(O1)cccc2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C22H26N4O/c1-2-3-10-20-17-25(15-18-8-4-5-11-21(18)27-20)16-19-9-6-14-26(19)22-23-12-7-13-24-22/h4-9,11-14,20H,2-3,10,15-17H2,1H3
• InChIKey: WXAYPPPLHCQAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2-butyl-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 2-butyl-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6295795
• LogD (pH = 7.4): 4.323825
• Log P: 4.7749496
• Molar Refractivity: 118.0925 cm^3
• Polarizability: 41.66471 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.62
• LOG S: -3.63
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4