1-phenoxy-2-(4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-2-ol

• ChemBase ID: 468749
• Molecular Formular: C28H29N3O3
• Molecular Mass: 455.54816
• Monoisotopic Mass: 455.2208918
• SMILES: n1(c(CN2Cc3cc(C(COc4ccccc4)(O)C)ccc3OCC2)ccc1)c1ncccc1
• Canonical SMILES: CC(c1ccc2c(c1)CN(CCO2)Cc1cccn1c1ccccn1)(COc1ccccc1)O
• InChI: InChI=1S/C28H29N3O3/c1-28(32,21-34-25-9-3-2-4-10-25)23-12-13-26-22(18-23)19-30(16-17-33-26)20-24-8-7-15-31(24)27-11-5-6-14-29-27/h2-15,18,32H,16-17,19-21H2,1H3
• InChIKey: INOIZBDMVIRFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenoxy-2-(4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-2-ol
• IUPAC Traditional name: 1-phenoxy-2-(4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol
• Synonyms: 1-phenoxy-2-(4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.273318
• LogD (pH = 7.4): 4.639817
• Log P: 4.785268
• Molar Refractivity: 143.1705 cm^3
• Polarizability: 51.587597 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.48
• LOG S: -5.38
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 7