3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-3-yloxy)propyl]propanamide

• ChemBase ID: 333013
• Molecular Formular: C21H26ClN3O3
• Molecular Mass: 403.90244
• Monoisotopic Mass: 403.16626939
• SMILES: c12c(OC(CN(C1)CCC(=O)NCCCOc1cnccc1)C)ccc(c2)Cl
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(Cl)cc2)NCCCOc1cccnc1
• InChI: InChI=1S/C21H26ClN3O3/c1-16-14-25(15-17-12-18(22)5-6-20(17)28-16)10-7-21(26)24-9-3-11-27-19-4-2-8-23-13-19/h2,4-6,8,12-13,16H,3,7,9-11,14-15H2,1H3,(H,24,26)
• InChIKey: ZVGDFZREQGWRKB-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-[3-(pyridin-3-yloxy)propyl]propanamide
• IUPAC Traditional name: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-3-yloxy)propyl]propanamide
• Synonyms: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(3-pyridinyloxy)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.745858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20475702
• LogD (pH = 7.4): 1.8928659
• Log P: 2.2241325
• Molar Refractivity: 109.0821 cm^3
• Polarizability: 42.66588 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.2
• LOG S: -4.61
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8