N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase ID: 705319
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: c12c(CN(CCC(=O)NCCC3=CCCCC3)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C22H32N2O3/c1-17-15-24(16-19-8-9-20(26-2)14-21(19)27-17)13-11-22(25)23-12-10-18-6-4-3-5-7-18/h6,8-9,14,17H,3-5,7,10-13,15-16H2,1-2H3,(H,23,25)
• InChIKey: LHOQURZIGKVJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.657357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6259814
• LogD (pH = 7.4): 2.3847806
• Log P: 3.0513983
• Molar Refractivity: 108.7528 cm^3
• Polarizability: 42.17781 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.42
• LOG S: -4.7
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6