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

• ChemBase ID: 608085
• Molecular Formular: C27H28N4O2
• Molecular Mass: 440.53682
• Monoisotopic Mass: 440.22122616
• SMILES: n1(c(CN2Cc3cc(C(c4ccccc4)OCC)ccc3OCC2)ccc1)c1ncccn1
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)Cc1cccn1c1ncccn1)c1ccccc1
• InChI: InChI=1S/C27H28N4O2/c1-2-32-26(21-8-4-3-5-9-21)22-11-12-25-23(18-22)19-30(16-17-33-25)20-24-10-6-15-31(24)27-28-13-7-14-29-27/h3-15,18,26H,2,16-17,19-20H2,1H3
• InChIKey: NNQNBFQBIYXJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5562966
• LogD (pH = 7.4): 4.8458266
• Log P: 4.9635396
• Molar Refractivity: 140.5462 cm^3
• Polarizability: 50.097713 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.17
• LOG S: -3.87
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5