1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(furan-2-yl)propan-1-one

• ChemBase ID: 600704
• Molecular Formular: C23H20N2O4S
• Molecular Mass: 420.4809
• Monoisotopic Mass: 420.11437813
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)CCc1occc1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)CCc1ccco1
• InChI: InChI=1S/C23H20N2O4S/c26-19-13-15(23-24-18-5-1-2-6-20(18)30-23)12-16-14-25(9-11-29-22(16)19)21(27)8-7-17-4-3-10-28-17/h1-6,10,12-13,26H,7-9,11,14H2
• InChIKey: SMITYLWHOOWVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(furan-2-yl)propan-1-one
• IUPAC Traditional name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(furan-2-yl)propan-1-one
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-[3-(2-furyl)propanoyl]-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): 3.8568075
• LogD (pH = 7.4): 3.8517542
• Log P: 3.8570192
• Molar Refractivity: 123.3871 cm^3
• Polarizability: 45.157726 Å^3
• Polar Surface Area: 75.8 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: 4.34
• LOG S: -5.97
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 4