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

• ChemBase ID: 509633
• Molecular Formular: C27H28N4O2
• Molecular Mass: 440.53682
• Monoisotopic Mass: 440.22122616
• SMILES: n1(c(CN2Cc3cc(ccc3OCC2)C(CCc2ccccc2)O)ccc1)c1ncccn1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccn1c1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C27H28N4O2/c32-25(11-9-21-6-2-1-3-7-21)22-10-12-26-23(18-22)19-30(16-17-33-26)20-24-8-4-15-31(24)27-28-13-5-14-29-27/h1-8,10,12-15,18,25,32H,9,11,16-17,19-20H2
• InChIKey: NCSZNABBEXCEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456007
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2887137
• LogD (pH = 7.4): 4.578903
• Log P: 4.696835
• Molar Refractivity: 140.4024 cm^3
• Polarizability: 49.952484 Å^3
• Polar Surface Area: 63.41 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: 3.73
• LOG S: -4.43
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 7