7-(1,3-benzothiazol-2-yl)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 856655
• Molecular Formular: C21H18N2O2S2
• Molecular Mass: 394.50982
• Monoisotopic Mass: 394.08096983
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1cscc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cscc1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H18N2O2S2/c24-18-10-15(21-22-17-3-1-2-4-19(17)27-21)9-16-12-23(6-7-25-20(16)18)11-14-5-8-26-13-14/h1-5,8-10,13,24H,6-7,11-12H2
• InChIKey: VJIGYBPDAFESRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.71
• LOG S: -4.89
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.879627
• LogD (pH = 7.4): 4.8907433
• Log P: 4.9517922
• Molar Refractivity: 118.9665 cm^3
• Polarizability: 43.581055 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.31312
• H Acceptors: 4