4-(cyclohexylmethyl)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1,4-diazepan-5-one

• ChemBase ID: 667464
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C(=O)CCN(CC1)C/C=C/c1occc1)CC1CCCCC1
• Canonical SMILES: O=C1CCN(CCN1CC1CCCCC1)C/C=C/c1ccco1
• InChI: InChI=1S/C19H28N2O2/c22-19-10-12-20(11-4-8-18-9-5-15-23-18)13-14-21(19)16-17-6-2-1-3-7-17/h4-5,8-9,15,17H,1-3,6-7,10-14,16H2/b8-4+
• InChIKey: OICCEVOLJIZCSC-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexylmethyl)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclohexylmethyl)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1,4-diazepan-5-one
• Synonyms: 4-(cyclohexylmethyl)-1-[(2E)-3-(2-furyl)-2-propen-1-yl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6310562
• LogD (pH = 7.4): 2.798968
• Log P: 2.882969
• Molar Refractivity: 93.4858 cm^3
• Polarizability: 35.9278 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.34
• LOG S: -2.27
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5