7-(1,3-benzothiazol-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 360733
• Molecular Formular: C21H19N3O3S
• Molecular Mass: 393.45886
• Monoisotopic Mass: 393.11471248
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H19N3O3S/c1-13-8-16(27-23-13)12-24-6-7-26-20-15(11-24)9-14(10-18(20)25)21-22-17-4-2-3-5-19(17)28-21/h2-5,8-10,25H,6-7,11-12H2,1H3
• InChIKey: AEDJHLGXGXZJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-[(3-methylisoxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0016894
• LogD (pH = 7.4): 3.566628
• Log P: 3.5872672
• Molar Refractivity: 117.7717 cm^3
• Polarizability: 42.67021 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.2
• LOG S: -3.79
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 3