7-(1,3-benzothiazol-2-yl)-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 635959
• Molecular Formular: C26H24N2O3S
• Molecular Mass: 444.54536
• Monoisotopic Mass: 444.15076364
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H24N2O3S/c1-30-21-10-8-18(9-11-21)5-4-12-28-13-14-31-25-20(17-28)15-19(16-23(25)29)26-27-22-6-2-3-7-24(22)32-26/h2-11,15-16,29H,12-14,17H2,1H3/b5-4+
• InChIKey: WCOBXRSAXUCGJF-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 5.78
• LOG S: -5.76

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 9.313143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5433006
• LogD (pH = 7.4): 5.561463
• Log P: 5.6235948
• Molar Refractivity: 138.6425 cm^3
• Polarizability: 50.996323 Å^3
• Polar Surface Area: 54.82 Å^2