7-(3,4-dihydronaphthalen-2-yl)-4-[(2E)-2-methylbut-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 496291
• Molecular Formular: C24H27NO
• Molecular Mass: 345.47728
• Monoisotopic Mass: 345.20926449
• SMILES: C1(=Cc2c(CC1)cccc2)c1cc2CN(C/C(=C/C)/C)CCOc2cc1
• Canonical SMILES: C/C=C(/CN1CCOc2c(C1)cc(cc2)C1=Cc2c(CC1)cccc2)\C
• InChI: InChI=1S/C24H27NO/c1-3-18(2)16-25-12-13-26-24-11-10-22(15-23(24)17-25)21-9-8-19-6-4-5-7-20(19)14-21/h3-7,10-11,14-15H,8-9,12-13,16-17H2,1-2H3/b18-3+
• InChIKey: ROMAMMLUSQQWJJ-JFQJCAQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,4-dihydronaphthalen-2-yl)-4-[(2E)-2-methylbut-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3,4-dihydronaphthalen-2-yl)-4-[(2E)-2-methylbut-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3,4-dihydro-2-naphthalenyl)-4-[(2E)-2-methyl-2-buten-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4033582
• LogD (pH = 7.4): 5.122973
• Log P: 5.6356235
• Molar Refractivity: 111.1889 cm^3
• Polarizability: 42.44184 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: 6.29
• LOG S: -5.53
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3