1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase ID: 333644
• Molecular Formular: C21H20N2O3S
• Molecular Mass: 380.4601
• Monoisotopic Mass: 380.11946351
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H20N2O3S/c1-2-3-8-19(25)23-9-10-26-20-15(13-23)11-14(12-17(20)24)21-22-16-6-4-5-7-18(16)27-21/h2,4-7,11-12,24H,1,3,8-10,13H2
• InChIKey: DCQIWDCFZJQOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC Traditional name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-pent-4-enoyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.959245
• LogD (pH = 7.4): 3.9541917
• Log P: 3.9594567
• Molar Refractivity: 115.3923 cm^3
• Polarizability: 42.14535 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.23
• LOG S: -5.59
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4