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

• ChemBase ID: 734455
• Molecular Formular: C21H17N3O3S
• Molecular Mass: 391.44298
• Monoisotopic Mass: 391.09906242
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)c2n[nH]cc2)C3)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1n[nH]cc1)c1csc2c1cccc2
• InChI: InChI=1S/C21H17N3O3S/c25-18-10-13(16-12-28-19-4-2-1-3-15(16)19)9-14-11-24(7-8-27-20(14)18)21(26)17-5-6-22-23-17/h1-6,9-10,12,25H,7-8,11H2,(H,22,23)
• InChIKey: DDQNQSXHEBHQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.51712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.576191
• LogD (pH = 7.4): 3.5729501
• Log P: 3.5762343
• Molar Refractivity: 107.8092 cm^3
• Polarizability: 42.754524 Å^3
• Polar Surface Area: 78.45 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: 2.69
• LOG S: -4.35
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2