7-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-(furan-3-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 541958
• Molecular Formular: C27H28N2O5
• Molecular Mass: 460.52162
• Monoisotopic Mass: 460.19982201
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)Cc1cocc1)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cocc1)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C27H28N2O5/c1-17-11-21(28-26-23(31-3)6-5-22(30-2)25(17)26)19-12-20-15-29(14-18-7-9-33-16-18)8-10-34-27(20)24(13-19)32-4/h5-7,9,11-13,16H,8,10,14-15H2,1-4H3
• InChIKey: BCAIODIFMZWEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-(furan-3-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-(furan-3-ylmethyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(5,8-dimethoxy-4-methyl-2-quinolinyl)-4-(3-furylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3125234
• LogD (pH = 7.4): 4.5734334
• Log P: 4.681303
• Molar Refractivity: 129.3372 cm^3
• Polarizability: 52.518154 Å^3
• Polar Surface Area: 66.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.74
• LOG S: -4.1
• Polar Surface Area: 66.19 Å^2
• Rotatable Bonds: 3