7-(5-methylthiophen-2-yl)-4-[(2S)-piperidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 403738
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: N1(C(=O)[C@H]2NCCCC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)[C@@H]1CCCCN1
• InChI: InChI=1S/C20H24N2O3S/c1-13-5-6-18(26-13)14-10-15-12-22(8-9-25-19(15)17(23)11-14)20(24)16-4-2-3-7-21-16/h5-6,10-11,16,21,23H,2-4,7-9,12H2,1H3/t16-/m0/s1
• InChIKey: MVWDRXYTEJKWGW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-methylthiophen-2-yl)-4-[(2S)-piperidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(5-methylthiophen-2-yl)-4-[(2S)-piperidine-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(5-methyl-2-thienyl)-4-[(2S)-piperidin-2-ylcarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6128025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14330204
• LogD (pH = 7.4): 1.6561488
• Log P: 2.794142
• Molar Refractivity: 102.451 cm^3
• Polarizability: 40.814217 Å^3
• Polar Surface Area: 61.8 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: 2.55
• LOG S: -4.09
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2