7-(1,3-benzothiazol-2-yl)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 777388
• Molecular Formular: C24H22N2O3S
• Molecular Mass: 418.50808
• Monoisotopic Mass: 418.13511357
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C2)C/C=C/c1occc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C/C=C/c1ccco1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H22N2O3S/c1-27-21-15-17(24-25-20-8-2-3-9-22(20)30-24)14-18-16-26(11-13-29-23(18)21)10-4-6-19-7-5-12-28-19/h2-9,12,14-15H,10-11,13,16H2,1H3/b6-4+
• InChIKey: WXBJNMJSJYQHNB-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-[(2E)-3-(2-furyl)-2-propen-1-yl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0526795
• LogD (pH = 7.4): 4.9476175
• Log P: 4.9874067
• Molar Refractivity: 129.0525 cm^3
• Polarizability: 47.24224 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.7
• LOG S: -5.22
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4