3-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoic acid

• ChemBase ID: 409848
• Molecular Formular: C20H19NO4S
• Molecular Mass: 369.43416
• Monoisotopic Mass: 369.10347909
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CCC(=O)O)csc2c1cccc2
• Canonical SMILES: OC(=O)CCN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C20H19NO4S/c22-17-10-13(16-12-26-18-4-2-1-3-15(16)18)9-14-11-21(6-5-19(23)24)7-8-25-20(14)17/h1-4,9-10,12,22H,5-8,11H2,(H,23,24)
• InChIKey: PWTCEXKQUHCKAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
• Synonyms: 3-[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.205031
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8082599
• LogD (pH = 7.4): 0.688288
• Log P: 0.8056048
• Molar Refractivity: 100.3361 cm^3
• Polarizability: 41.074406 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.42
• LOG S: -7.74
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4