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

• ChemBase ID: 676087
• Molecular Formular: C21H20N2O4S
• Molecular Mass: 396.4595
• Monoisotopic Mass: 396.11437813
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C1COCC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C1COCC1
• InChI: InChI=1S/C21H20N2O4S/c24-17-10-14(20-22-16-3-1-2-4-18(16)28-20)9-15-11-23(6-8-27-19(15)17)21(25)13-5-7-26-12-13/h1-4,9-10,13,24H,5-8,11-12H2
• InChIKey: XVADFYZRVHXZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-(oxolane-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(tetrahydrofuran-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8059044
• LogD (pH = 7.4): 2.800851
• Log P: 2.806116
• Molar Refractivity: 115.515 cm^3
• Polarizability: 42.348885 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -4.42
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2