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

• ChemBase ID: 415397
• Molecular Formular: C25H26N2O4S
• Molecular Mass: 450.54994
• Monoisotopic Mass: 450.16132832
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C2)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H26N2O4S/c1-2-3-8-23(28)27-10-12-30-24-18(15-27)13-17(14-21(24)31-19-9-11-29-16-19)25-26-20-6-4-5-7-22(20)32-25/h2,4-7,13-14,19H,1,3,8-12,15-16H2
• InChIKey: DIIZXVOXGHIRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-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-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(4-pentenoyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0064325
• LogD (pH = 7.4): 4.0065756
• Log P: 4.006577
• Molar Refractivity: 133.4847 cm^3
• Polarizability: 49.544113 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.61
• LOG S: -4.85
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6