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

• ChemBase ID: 354443
• Molecular Formular: C21H18ClNO3S
• Molecular Mass: 399.89052
• Monoisotopic Mass: 399.06959212
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)Cc1cscc1
• InChI: InChI=1S/C21H18ClNO3S/c22-18-3-1-2-15(10-18)16-9-17-12-23(5-6-26-21(17)19(24)11-16)20(25)8-14-4-7-27-13-14/h1-4,7,9-11,13,24H,5-6,8,12H2
• InChIKey: KNXJKNWGMSYOBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 7-(3-chlorophenyl)-4-(3-thienylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.374796
• LogD (pH = 7.4): 4.372356
• Log P: 4.3748274
• Molar Refractivity: 107.1157 cm^3
• Polarizability: 42.338245 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -5.55
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3