3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide

• ChemBase ID: 336570
• Molecular Formular: C23H34ClN3O3
• Molecular Mass: 435.98736
• Monoisotopic Mass: 435.22886964
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC1(N3CCOCC3)CCCC1)C)ccc(c2)Cl
• Canonical SMILES: O=C(NCC1(CCCC1)N1CCOCC1)CCN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C23H34ClN3O3/c1-18-15-26(16-19-14-20(24)4-5-21(19)30-18)9-6-22(28)25-17-23(7-2-3-8-23)27-10-12-29-13-11-27/h4-5,14,18H,2-3,6-13,15-17H2,1H3,(H,25,28)
• InChIKey: RIHLYNIGOXVKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide
• IUPAC Traditional name: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide
• Synonyms: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.098389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8722734
• LogD (pH = 7.4): 2.2583637
• Log P: 2.8164103
• Molar Refractivity: 119.2178 cm^3
• Polarizability: 46.94153 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.61
• LOG S: -2.86
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6