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

• ChemBase ID: 633253
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: c12n(cnc1)CCCN(C2)C/C=C/c1occc1
• Canonical SMILES: C(=C\c1ccco1)/CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C14H17N3O/c1(4-14-5-2-9-18-14)6-16-7-3-8-17-12-15-10-13(17)11-16/h1-2,4-5,9-10,12H,3,6-8,11H2/b4-1+
• InChIKey: IOEWUZJKPQGIGQ-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2849706
• LogD (pH = 7.4): 0.7049687
• Log P: 1.22292
• Molar Refractivity: 72.5482 cm^3
• Polarizability: 27.038956 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.55
• LOG S: -1.29
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 3