3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide

• ChemBase ID: 328039
• Molecular Formular: C24H37N3O4
• Molecular Mass: 431.56828
• Monoisotopic Mass: 431.27840668
• SMILES: c12c(CN(CCC(=O)NCC3(N4CCOCC4)CCCC3)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C24H37N3O4/c1-19-16-26(17-20-5-6-21(29-2)15-22(20)31-19)10-7-23(28)25-18-24(8-3-4-9-24)27-11-13-30-14-12-27/h5-6,15,19H,3-4,7-14,16-18H2,1-2H3,(H,25,28)
• InChIKey: SKYJPIQTUCCNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide
• IUPAC Traditional name: 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide
• Synonyms: 3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.549064
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1098888
• LogD (pH = 7.4): 1.1603248
• Log P: 2.0546942
• Molar Refractivity: 120.8762 cm^3
• Polarizability: 47.59529 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.7
• LOG S: -1.96
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6