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

• ChemBase ID: 785811
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)\C
• InChI: InChI=1S/C21H22N2O2S/c1-3-14(2)12-23-8-9-25-20-16(13-23)10-15(11-18(20)24)21-22-17-6-4-5-7-19(17)26-21/h3-7,10-11,24H,8-9,12-13H2,1-2H3/b14-3+
• InChIKey: YPQMFIJWBZMBHW-LZWSPWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-[(2E)-2-methylbut-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)-2-methylbut-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-[(2E)-2-methyl-2-buten-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.314038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4827504
• LogD (pH = 7.4): 4.7037425
• Log P: 4.808123
• Molar Refractivity: 116.3663 cm^3
• Polarizability: 42.494434 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.19
• LOG S: -4.45
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3