4-(1-aminocyclobutanecarbonyl)-7-(1-benzothiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 489619
• Molecular Formular: C22H22N2O3S
• Molecular Mass: 394.48668
• Monoisotopic Mass: 394.13511357
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)C2(N)CCC2)C3)csc2c1cccc2
• Canonical SMILES: O=C(C1(N)CCC1)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C22H22N2O3S/c23-22(6-3-7-22)21(26)24-8-9-27-20-15(12-24)10-14(11-18(20)25)17-13-28-19-5-2-1-4-16(17)19/h1-2,4-5,10-11,13,25H,3,6-9,12,23H2
• InChIKey: HLZULDAYBPOLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminocyclobutanecarbonyl)-7-(1-benzothiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(1-aminocyclobutanecarbonyl)-7-(1-benzothiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(1-aminocyclobutyl)carbonyl]-7-(1-benzothien-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.631777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5297478
• LogD (pH = 7.4): 2.1142907
• Log P: 3.0330415
• Molar Refractivity: 109.035 cm^3
• Polarizability: 44.73891 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.8
• LOG S: -5.32
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2