6-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 461470
• Molecular Formular: C22H18N4O3S
• Molecular Mass: 418.46832
• Monoisotopic Mass: 418.10996146
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(c1ncc(C(=O)N)cc1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ccc(cn1)C(=O)N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H18N4O3S/c23-21(28)13-5-6-19(24-11-13)26-7-8-29-20-15(12-26)9-14(10-17(20)27)22-25-16-3-1-2-4-18(16)30-22/h1-6,9-11,27H,7-8,12H2,(H2,23,28)
• InChIKey: VFJIDMASOTZDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide
• Synonyms: 6-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310825
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4859636
• LogD (pH = 7.4): 3.559059
• Log P: 3.5654228
• Molar Refractivity: 124.9816 cm^3
• Polarizability: 44.635902 Å^3
• Polar Surface Area: 101.57 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: 3.55
• LOG S: -5.28
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 3