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

• ChemBase ID: 315173
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCCCOCC
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCCOCC)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H34N2O3/c1-3-5-10-19-17-23(16-18-9-6-7-11-20(18)26-19)14-12-21(24)22-13-8-15-25-4-2/h6-7,9,11,19H,3-5,8,10,12-17H2,1-2H3,(H,22,24)
• InChIKey: ZEGSYEXAISEJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(3-ethoxypropyl)propanamide
• IUPAC Traditional name: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(3-ethoxypropyl)propanamide
• Synonyms: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(3-ethoxypropyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.81632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.028585816
• LogD (pH = 7.4): 1.7774196
• Log P: 2.9152029
• Molar Refractivity: 105.4001 cm^3
• Polarizability: 41.322544 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -4.58
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7