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

• ChemBase ID: 325702
• Molecular Formular: C22H22N2O3S
• Molecular Mass: 394.48668
• Monoisotopic Mass: 394.13511357
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)C2CNCC2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)C1CNCC1
• InChI: InChI=1S/C22H22N2O3S/c25-19-10-15(18-13-28-20-4-2-1-3-17(18)20)9-16-12-24(7-8-27-21(16)19)22(26)14-5-6-23-11-14/h1-4,9-10,13-14,23,25H,5-8,11-12H2
• InChIKey: YPLLAJWEIIYPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-4-(pyrrolidine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-4-(pyrrolidine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1-benzothien-3-yl)-4-(pyrrolidin-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.546821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3829333
• LogD (pH = 7.4): 0.11508564
• Log P: 1.8980783
• Molar Refractivity: 109.4999 cm^3
• Polarizability: 44.73891 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: 3.9
• LOG S: -5.41
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2