3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide

• ChemBase ID: 526723
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCc1ncccc1C
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2ncccc2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H31N3O2/c1-3-4-10-20-17-26(16-19-9-5-6-11-22(19)28-20)14-12-23(27)25-15-21-18(2)8-7-13-24-21/h5-9,11,13,20H,3-4,10,12,14-17H2,1-2H3,(H,25,27)
• InChIKey: QBNKCCBKVCVTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide
• Synonyms: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.34002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7403291
• LogD (pH = 7.4): 2.5369043
• Log P: 3.6471045
• Molar Refractivity: 111.7173 cm^3
• Polarizability: 43.729214 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.25
• LOG S: -5.03
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6