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

• ChemBase ID: 373439
• Molecular Formular: C19H17NO4S
• Molecular Mass: 355.40758
• Monoisotopic Mass: 355.08782903
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CC(=O)O)csc2c1cccc2
• Canonical SMILES: OC(=O)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C19H17NO4S/c21-16-8-12(15-11-25-17-4-2-1-3-14(15)17)7-13-9-20(10-18(22)23)5-6-24-19(13)16/h1-4,7-8,11,21H,5-6,9-10H2,(H,22,23)
• InChIKey: CSUOEJPWKLILDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9224699
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6507203
• LogD (pH = 7.4): 0.5405771
• Log P: 0.6516397
• Molar Refractivity: 95.6367 cm^3
• Polarizability: 39.230824 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.4
• LOG S: -7.62
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3