7-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 640538
• Molecular Formular: C25H22N2O2S
• Molecular Mass: 414.51938
• Monoisotopic Mass: 414.14019895
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C1Cc3c(C1)cccc3)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C1Cc2c(C1)cccc2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H22N2O2S/c28-22-14-18(25-26-21-7-3-4-8-23(21)30-25)11-19-15-27(9-10-29-24(19)22)20-12-16-5-1-2-6-17(16)13-20/h1-8,11,14,20,28H,9-10,12-13,15H2
• InChIKey: ZNQVIDTVUFUTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.334215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2219312
• LogD (pH = 7.4): 4.959236
• Log P: 5.35448
• Molar Refractivity: 129.5955 cm^3
• Polarizability: 47.76711 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.56
• LOG S: -5.87
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2