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

• ChemBase ID: 757674
• Molecular Formular: C21H26ClN3O3
• Molecular Mass: 403.90244
• Monoisotopic Mass: 403.16626939
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC(Oc1cnccc1)C)C)ccc(c2)Cl
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(Cl)cc2)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C21H26ClN3O3/c1-15(27-19-4-3-8-23-12-19)11-24-21(26)7-9-25-13-16(2)28-20-6-5-18(22)10-17(20)14-25/h3-6,8,10,12,15-16H,7,9,11,13-14H2,1-2H3,(H,24,26)
• InChIKey: LCJJXAOQEGOAQA-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-[2-(pyridin-3-yloxy)propyl]propanamide
• IUPAC Traditional name: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-3-yloxy)propyl]propanamide
• Synonyms: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(3-pyridinyloxy)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.64784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56340885
• LogD (pH = 7.4): 2.2495127
• Log P: 2.5807478
• Molar Refractivity: 108.6355 cm^3
• Polarizability: 42.665676 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -3.9
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7