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

• ChemBase ID: 865272
• Molecular Formular: C19H18N2O3S
• Molecular Mass: 354.42282
• Monoisotopic Mass: 354.10381345
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)C(=O)CN)csc2c1cccc2
• Canonical SMILES: NCC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C19H18N2O3S/c20-9-18(23)21-5-6-24-19-13(10-21)7-12(8-16(19)22)15-11-25-17-4-2-1-3-14(15)17/h1-4,7-8,11,22H,5-6,9-10,20H2
• InChIKey: MZCUSUBTMHRUNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.61259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37841916
• LogD (pH = 7.4): 1.3035525
• Log P: 1.9577065
• Molar Refractivity: 97.183 cm^3
• Polarizability: 39.939354 Å^3
• Polar Surface Area: 75.79 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: 3.4
• LOG S: -4.69
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2