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

• ChemBase ID: 777706
• Molecular Formular: C25H24N2O4S
• Molecular Mass: 448.53406
• Monoisotopic Mass: 448.14567826
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)OC
• InChI: InChI=1S/C25H24N2O4S/c1-29-19-7-8-22(30-2)17(12-19)14-27-9-10-31-24-18(15-27)11-16(13-21(24)28)25-26-20-5-3-4-6-23(20)32-25/h3-8,11-13,28H,9-10,14-15H2,1-2H3
• InChIKey: TVJHEOGCBKTXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312467
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.145794
• LogD (pH = 7.4): 4.8286223
• Log P: 4.856008
• Molar Refractivity: 134.7871 cm^3
• Polarizability: 49.96784 Å^3
• Polar Surface Area: 64.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.07
• LOG S: -4.79
• Polar Surface Area: 64.05 Å^2
• Rotatable Bonds: 3