7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 771581
• Molecular Formular: C27H27N3O2S
• Molecular Mass: 457.58718
• Monoisotopic Mass: 457.18239812
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccc2c(c1)CCCN2C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C27H27N3O2S/c1-29-10-4-5-19-13-18(8-9-23(19)29)16-30-11-12-32-26-21(17-30)14-20(15-24(26)31)27-28-22-6-2-3-7-25(22)33-27/h2-3,6-9,13-15,31H,4-5,10-12,16-17H2,1H3
• InChIKey: KLPFHSCQAQGYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.314558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.31872
• LogD (pH = 7.4): 5.6362476
• Log P: 5.763851
• Molar Refractivity: 144.1999 cm^3
• Polarizability: 52.6595 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.9
• LOG S: -6.34
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3