7-(1,3-benzothiazol-2-yl)-4-cyclobutanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 491979
• Molecular Formular: C21H20N2O3S
• Molecular Mass: 380.4601
• Monoisotopic Mass: 380.11946351
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C1CCC1
• InChI: InChI=1S/C21H20N2O3S/c24-17-11-14(20-22-16-6-1-2-7-18(16)27-20)10-15-12-23(8-9-26-19(15)17)21(25)13-4-3-5-13/h1-2,6-7,10-11,13,24H,3-5,8-9,12H2
• InChIKey: HALUKZHXQZQPAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-cyclobutanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-cyclobutanecarbonyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(cyclobutylcarbonyl)-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): 3.8979247
• LogD (pH = 7.4): 3.8928714
• Log P: 3.8981364
• Molar Refractivity: 113.5195 cm^3
• Polarizability: 41.65469 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -5.29
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2