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

• ChemBase ID: 701398
• Molecular Formular: C22H22N2O3S
• Molecular Mass: 394.48668
• Monoisotopic Mass: 394.13511357
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C2)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H22N2O3S/c1-3-4-9-20(25)24-10-11-27-21-16(14-24)12-15(13-18(21)26-2)22-23-17-7-5-6-8-19(17)28-22/h3,5-8,12-13H,1,4,9-11,14H2,2H3
• InChIKey: FYXIECQPPXFFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.86
• LOG S: -4.69
• Polar Surface Area: 51.66 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.105206
• LogD (pH = 7.4): 4.105349
• Log P: 4.105351
• Molar Refractivity: 119.8746 cm^3
• Polarizability: 44.061684 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5