7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 761249
• Molecular Formular: C30H36N2O6
• Molecular Mass: 520.61664
• Monoisotopic Mass: 520.25733688
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)C1CC(OCC1)(C)C)C3)C)cc(cc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCOC(C1)(C)C)c1cc(C)c2c(n1)c(OC)cc(c2)OC
• InChI: InChI=1S/C30H36N2O6/c1-18-11-24(31-27-23(18)14-22(34-4)15-25(27)35-5)20-12-21-17-32(8-10-37-28(21)26(13-20)36-6)29(33)19-7-9-38-30(2,3)16-19/h11-15,19H,7-10,16-17H2,1-6H3
• InChIKey: GJWWYJAMWFEJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(6,8-dimethoxy-4-methyl-2-quinolinyl)-4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.1605225
• LogD (pH = 7.4): 4.161622
• Log P: 4.1616364
• Molar Refractivity: 144.2901 cm^3
• Polarizability: 58.579967 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.45
• LOG S: -5.75
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 2