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

• ChemBase ID: 603416
• Molecular Formular: C27H28N2O5
• Molecular Mass: 460.52162
• Monoisotopic Mass: 460.19982201
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)Cc1occc1)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccco1)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C27H28N2O5/c1-17-12-21(28-26-23(31-3)8-7-22(30-2)25(17)26)18-13-19-15-29(16-20-6-5-10-33-20)9-11-34-27(19)24(14-18)32-4/h5-8,10,12-14H,9,11,15-16H2,1-4H3
• InChIKey: BBGFYNWZVPOQLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.186587
• LogD (pH = 7.4): 4.482358
• Log P: 4.601304
• Molar Refractivity: 129.2147 cm^3
• Polarizability: 52.518936 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: -4.49
• Polar Surface Area: 66.19 Å^2
• Rotatable Bonds: 3