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

• ChemBase ID: 391131
• Molecular Formular: C27H30N2O4S
• Molecular Mass: 478.6031
• Monoisotopic Mass: 478.19262845
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)CC1CCCC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2)CC1CCCC1
• InChI: InChI=1S/C27H30N2O4S/c30-25(13-18-5-1-2-6-18)29-10-12-32-26-20(16-29)14-19(15-23(26)33-21-9-11-31-17-21)27-28-22-7-3-4-8-24(22)34-27/h3-4,7-8,14-15,18,21H,1-2,5-6,9-13,16-17H2
• InChIKey: PHRWLHOLCVAABU-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]-2-cyclopentylethan-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]-2-cyclopentylethanone
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(cyclopentylacetyl)-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): 4.578282
• LogD (pH = 7.4): 4.5784254
• Log P: 4.578427
• Molar Refractivity: 140.788 cm^3
• Polarizability: 52.739773 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.6
• LOG S: -5.8
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5