2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-ol

• ChemBase ID: 702831
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)CCO)C)cccc2OC
• Canonical SMILES: OCCN1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C23H26N2O4/c1-15-11-19(24-22-18(15)5-4-6-20(22)27-2)16-12-17-14-25(7-9-26)8-10-29-23(17)21(13-16)28-3/h4-6,11-13,26H,7-10,14H2,1-3H3
• InChIKey: USTQMYBRRJNDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanol
• Synonyms: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592465
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6090231
• LogD (pH = 7.4): 3.0825112
• Log P: 3.2841535
• Molar Refractivity: 112.0403 cm^3
• Polarizability: 46.020973 Å^3
• Polar Surface Area: 64.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.96
• LOG S: -3.6
• Polar Surface Area: 64.05 Å^2
• Rotatable Bonds: 5