1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 336683
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CN2CCNCC2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)CN1CCNCC1
• InChI: InChI=1S/C20H25N3O3S/c1-14-2-3-18(27-14)15-10-16-12-23(8-9-26-20(16)17(24)11-15)19(25)13-22-6-4-21-5-7-22/h2-3,10-11,21,24H,4-9,12-13H2,1H3
• InChIKey: LYZVJDJSNINSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(piperazin-1-yl)ethanone
• Synonyms: 7-(5-methyl-2-thienyl)-4-(piperazin-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0842949
• LogD (pH = 7.4): 0.41866305
• Log P: 1.5687829
• Molar Refractivity: 106.6138 cm^3
• Polarizability: 42.341553 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.35
• LOG S: -4.03
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3