8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase ID: 368348
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c12n(cnc1)CCCN(C2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H21N3O/c1-21-17-7-5-15(6-8-17)4-2-9-19-10-3-11-20-14-18-12-16(20)13-19/h2,4-8,12,14H,3,9-11,13H2,1H3/b4-2+
• InChIKey: XGIIKJYJPQRENF-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• Synonyms: 8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5744281
• LogD (pH = 7.4): 1.4323735
• Log P: 2.005002
• Molar Refractivity: 86.6205 cm^3
• Polarizability: 32.701366 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -1.86
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4