7-(1,3-benzothiazol-2-yl)-4-(1,3-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 743542
• Molecular Formular: C20H15N3O4S
• Molecular Mass: 393.4158
• Monoisotopic Mass: 393.07832698
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1ocnc1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cnco1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H15N3O4S/c24-15-8-12(19-22-14-3-1-2-4-17(14)28-19)7-13-10-23(5-6-26-18(13)15)20(25)16-9-21-11-27-16/h1-4,7-9,11,24H,5-6,10H2
• InChIKey: UYJMAHXROCRFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-(1,3-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-(1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(1,3-oxazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3106575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3896267
• LogD (pH = 7.4): 2.384573
• Log P: 2.3898385
• Molar Refractivity: 112.7767 cm^3
• Polarizability: 40.399498 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.56
• LOG S: -3.4
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 2