2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-3-yl)propyl]acetamide

• ChemBase ID: 321661
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)CC(=O)NCCCc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)NCCCc1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-16-13-24(14-18-7-8-19(26-2)11-20(18)27-16)15-21(25)23-10-4-6-17-5-3-9-22-12-17/h3,5,7-9,11-12,16H,4,6,10,13-15H2,1-2H3,(H,23,25)
• InChIKey: DVHIFQVCTQBGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-3-yl)propyl]acetamide
• IUPAC Traditional name: 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-3-yl)propyl]acetamide
• Synonyms: 2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(3-pyridinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.035328
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0183684
• LogD (pH = 7.4): 1.9441311
• Log P: 1.9790975
• Molar Refractivity: 104.5921 cm^3
• Polarizability: 40.79182 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: 2.75
• LOG S: -3.08
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6