5-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 400767
• Molecular Formular: C23H18N2O4S
• Molecular Mass: 418.46502
• Monoisotopic Mass: 418.09872807
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)c2c[nH]c(=O)cc2)C3)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccc(=O)[nH]c1)c1csc2c1cccc2
• InChI: InChI=1S/C23H18N2O4S/c26-19-10-15(18-13-30-20-4-2-1-3-17(18)20)9-16-12-25(7-8-29-22(16)19)23(28)14-5-6-21(27)24-11-14/h1-6,9-11,13,26H,7-8,12H2,(H,24,27)
• InChIKey: URCKECIBUOKYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.555566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.707249
• LogD (pH = 7.4): 2.7043116
• Log P: 2.707287
• Molar Refractivity: 115.2241 cm^3
• Polarizability: 45.76522 Å^3
• Polar Surface Area: 78.87 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: 2.89
• LOG S: -4.72
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 2