cyclohexyl[4-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 492589
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c12cc(C(C3CCCCC3)O)ccc2OCCN(C1)Cc1c2nccnc2ccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccc2c1nccn2)C1CCCCC1
• InChI: InChI=1S/C25H29N3O2/c29-25(18-5-2-1-3-6-18)19-9-10-23-21(15-19)17-28(13-14-30-23)16-20-7-4-8-22-24(20)27-12-11-26-22/h4,7-12,15,18,25,29H,1-3,5-6,13-14,16-17H2
• InChIKey: WXDTXGZCBFXIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl[4-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: cyclohexyl[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: cyclohexyl[4-(5-quinoxalinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211629
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1030242
• LogD (pH = 7.4): 3.717714
• Log P: 4.042453
• Molar Refractivity: 117.331 cm^3
• Polarizability: 47.29424 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.26
• LOG S: -4.17
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4