7-(3,4-dihydronaphthalen-2-yl)-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 338191
• Molecular Formular: C22H25NO
• Molecular Mass: 319.44
• Monoisotopic Mass: 319.19361443
• SMILES: C1(=Cc2c(CC1)cccc2)c1cc2c(OCCN(C2)CCC)cc1
• Canonical SMILES: CCCN1CCOc2c(C1)cc(cc2)C1=Cc2c(CC1)cccc2
• InChI: InChI=1S/C22H25NO/c1-2-11-23-12-13-24-22-10-9-20(15-21(22)16-23)19-8-7-17-5-3-4-6-18(17)14-19/h3-6,9-10,14-15H,2,7-8,11-13,16H2,1H3
• InChIKey: RMOWFNPCWKGBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,4-dihydronaphthalen-2-yl)-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3,4-dihydronaphthalen-2-yl)-4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3,4-dihydro-2-naphthalenyl)-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5311778
• LogD (pH = 7.4): 4.3052297
• Log P: 5.153708
• Molar Refractivity: 101.3433 cm^3
• Polarizability: 38.979843 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 5.65
• LOG S: -5.05
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1