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

• ChemBase ID: 863714
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCOCCC
• Canonical SMILES: CCCOCCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H24N2O3S/c1-2-9-25-10-7-23-8-11-26-20-16(14-23)12-15(13-18(20)24)21-22-17-5-3-4-6-19(17)27-21/h3-6,12-13,24H,2,7-11,14H2,1H3
• InChIKey: UZODCWGMQSXERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.313543
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0800571
• LogD (pH = 7.4): 4.1990843
• Log P: 4.279232
• Molar Refractivity: 117.5642 cm^3
• Polarizability: 43.402275 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.29
• LOG S: -4.66
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6