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

• ChemBase ID: 483629
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCCCOc1cnccc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCCOc2cccnc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H33N3O3/c1-2-3-9-22-19-27(18-20-8-4-5-11-23(20)30-22)15-12-24(28)26-14-7-16-29-21-10-6-13-25-17-21/h4-6,8,10-11,13,17,22H,2-3,7,9,12,14-16,18-19H2,1H3,(H,26,28)
• InChIKey: OZRFPZKWXWFHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-3-yloxy)propyl]propanamide
• IUPAC Traditional name: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-3-yloxy)propyl]propanamide
• Synonyms: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(3-pyridinyloxy)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.442359
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07527267
• LogD (pH = 7.4): 1.8929919
• Log P: 3.0317476
• Molar Refractivity: 118.0033 cm^3
• Polarizability: 46.321712 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.94
• LOG S: -4.92
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9