7-(1-benzothiophen-3-yl)-4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 774429
• Molecular Formular: C24H23N3O2S
• Molecular Mass: 417.52332
• Monoisotopic Mass: 417.15109799
• SMILES: n1(c(CN2Cc3c(c(cc(c4csc5c4cccc5)c3)O)OCC2)cnc1)C1CC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cncn1C1CC1)c1csc2c1cccc2
• InChI: InChI=1S/C24H23N3O2S/c28-22-10-16(21-14-30-23-4-2-1-3-20(21)23)9-17-12-26(7-8-29-24(17)22)13-19-11-25-15-27(19)18-5-6-18/h1-4,9-11,14-15,18,28H,5-8,12-13H2
• InChIKey: YOSVSPBGXCMYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-4-[(3-cyclopropylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1-benzothien-3-yl)-4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.60013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0287743
• LogD (pH = 7.4): 3.939604
• Log P: 4.020376
• Molar Refractivity: 119.1049 cm^3
• Polarizability: 48.03142 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -4.61
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4