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

• ChemBase ID: 359118
• Molecular Formular: C27H26N2O5S
• Molecular Mass: 490.57074
• Monoisotopic Mass: 490.15624294
• SMILES: N1(C(=O)c2sccc2)Cc2c(c(cc(c3nc4c(cc(c(c4)OC)OC)c(c3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccs1)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H26N2O5S/c1-16-10-20(28-21-14-23(32-3)22(31-2)13-19(16)21)17-11-18-15-29(27(30)25-6-5-9-35-25)7-8-34-26(18)24(12-17)33-4/h5-6,9-14H,7-8,15H2,1-4H3
• InChIKey: BENVSBNBMSITQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(6,7-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-4-(2-thienylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.6627164
• LogD (pH = 7.4): 4.808309
• Log P: 4.8105345
• Molar Refractivity: 134.0428 cm^3
• Polarizability: 53.759304 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.44
• LOG S: -4.75
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 2