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

• ChemBase ID: 338225
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)CCCO)C)cccc2OC
• Canonical SMILES: OCCCN1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C24H28N2O4/c1-16-12-20(25-23-19(16)6-4-7-21(23)28-2)17-13-18-15-26(8-5-10-27)9-11-30-24(18)22(14-17)29-3/h4,6-7,12-14,27H,5,8-11,15H2,1-3H3
• InChIKey: GNTFIIPHPAWTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933354
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3501556
• LogD (pH = 7.4): 2.9889457
• Log P: 3.3441133
• Molar Refractivity: 116.9057 cm^3
• Polarizability: 47.866837 Å^3
• Polar Surface Area: 64.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.3
• LOG S: -3.13
• Polar Surface Area: 64.05 Å^2
• Rotatable Bonds: 6