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

• ChemBase ID: 456097
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)CCC(=O)O)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCC(=O)O)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C24H26N2O5/c1-15-11-19(25-23-18(15)5-4-6-20(23)29-2)16-12-17-14-26(8-7-22(27)28)9-10-31-24(17)21(13-16)30-3/h4-6,11-13H,7-10,14H2,1-3H3,(H,27,28)
• InChIKey: LFLRMTRLKLVNAX-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]propanoic acid
• IUPAC Traditional name: 3-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
• Synonyms: 3-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1996412
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.96640706
• LogD (pH = 7.4): 0.86228365
• Log P: 0.9642676
• Molar Refractivity: 116.532 cm^3
• Polarizability: 47.72621 Å^3
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.03
• LOG S: -6.94
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 6