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

• ChemBase ID: 500440
• Molecular Formular: C21H18N2O3S
• Molecular Mass: 378.44422
• Monoisotopic Mass: 378.10381345
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1occc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccco1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H18N2O3S/c24-18-11-14(21-22-17-5-1-2-6-19(17)27-21)10-15-12-23(7-9-26-20(15)18)13-16-4-3-8-25-16/h1-6,8,10-11,24H,7,9,12-13H2
• InChIKey: COUGPQURLNTNRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.31265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3839324
• LogD (pH = 7.4): 4.1943245
• Log P: 4.231597
• Molar Refractivity: 114.2516 cm^3
• Polarizability: 41.79497 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.24
• LOG S: -4.29
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 3