3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(1-methoxybutan-2-yl)propanamide

• ChemBase ID: 486510
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NC(COC)CC
• Canonical SMILES: CCCCC1CN(CCC(=O)NC(COC)CC)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H34N2O3/c1-4-6-10-19-15-23(14-17-9-7-8-11-20(17)26-19)13-12-21(24)22-18(5-2)16-25-3/h7-9,11,18-19H,4-6,10,12-16H2,1-3H3,(H,22,24)
• InChIKey: GUIASCYHKRRLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.610086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59536177
• LogD (pH = 7.4): 2.3529134
• Log P: 3.4375324
• Molar Refractivity: 104.7289 cm^3
• Polarizability: 41.322544 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.51
• LOG S: -4.1
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6