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

• ChemBase ID: 665921
• Molecular Formular: C22H22N2O4S
• Molecular Mass: 410.48608
• Monoisotopic Mass: 410.13002819
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C(=O)C1OCCC1)C2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCCO1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H22N2O4S/c1-26-18-12-14(21-23-16-5-2-3-7-19(16)29-21)11-15-13-24(8-10-28-20(15)18)22(25)17-6-4-9-27-17/h2-3,5,7,11-12,17H,4,6,8-10,13H2,1H3
• InChIKey: FBPUNARNYSWWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-(oxolane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-(tetrahydro-2-furanylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.88644
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.263153
• LogD (pH = 7.4): 3.2632961
• Log P: 3.2632978
• Molar Refractivity: 119.7413 cm^3
• Polarizability: 44.260952 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.67
• LOG S: -3.48
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 2