7-(1,3-benzothiazol-2-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 831868
• Molecular Formular: C22H22N2O4S
• Molecular Mass: 410.48608
• Monoisotopic Mass: 410.13002819
• SMILES: C1(C(=O)N2Cc3c(c(cc(c4nc5c(s4)cccc5)c3)O)OCC2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H22N2O4S/c1-27-13-22(6-7-22)21(26)24-8-9-28-19-15(12-24)10-14(11-17(19)25)20-23-16-4-2-3-5-18(16)29-20/h2-5,10-11,25H,6-9,12-13H2,1H3
• InChIKey: HIKLKLQROJNKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-{[1-(methoxymethyl)cyclopropyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3717258
• LogD (pH = 7.4): 3.3666723
• Log P: 3.3719375
• Molar Refractivity: 119.9454 cm^3
• Polarizability: 44.18932 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -4.73
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4