4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 549457
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)c2c(ncn1)CCC2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc2c1CCC2)c1ccccc1C
• InChI: InChI=1S/C23H23N3O2/c1-15-5-2-3-6-18(15)16-11-17-13-26(9-10-28-22(17)21(27)12-16)23-19-7-4-8-20(19)24-14-25-23/h2-3,5-6,11-12,14,27H,4,7-10,13H2,1H3
• InChIKey: YEVCETVNGDIISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5927057
• LogD (pH = 7.4): 4.8784423
• Log P: 4.8861966
• Molar Refractivity: 111.1869 cm^3
• Polarizability: 42.703693 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -5.18
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2