4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one

• ChemBase ID: 441894
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)C(=O)CCCN)csc2c1cccc2
• Canonical SMILES: NCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C21H22N2O3S/c22-7-3-6-20(25)23-8-9-26-21-15(12-23)10-14(11-18(21)24)17-13-27-19-5-2-1-4-16(17)19/h1-2,4-5,10-11,13,24H,3,6-9,12,22H2
• InChIKey: WXCCCTMGWOEAOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one
• IUPAC Traditional name: 4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one
• Synonyms: 4-(4-aminobutanoyl)-7-(1-benzothien-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.450446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38011628
• LogD (pH = 7.4): 0.2635014
• Log P: 1.9155209
• Molar Refractivity: 106.6374 cm^3
• Polarizability: 43.629124 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.73
• LOG S: -5.17
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4