3-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4-(3-methylbut-2-en-1-yl)piperazin-2-one

• ChemBase ID: 829981
• Molecular Formular: C21H30N4O4
• Molecular Mass: 402.4873
• Monoisotopic Mass: 402.22670546
• SMILES: C(C(=O)N1CCN(C(=O)c2occc2)CCC1)C1C(=O)NCCN1CC=C(C)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N1CCCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C21H30N4O4/c1-16(2)6-10-23-11-7-22-20(27)17(23)15-19(26)24-8-4-9-25(13-12-24)21(28)18-5-3-14-29-18/h3,5-6,14,17H,4,7-13,15H2,1-2H3,(H,22,27)
• InChIKey: JPQSOKDOTGIVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4-(3-methylbut-2-en-1-yl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4-(3-methylbut-2-en-1-yl)piperazin-2-one
• Synonyms: 3-{2-[4-(2-furoyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4-(3-methyl-2-buten-1-yl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.115615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1222813
• LogD (pH = 7.4): -0.15783785
• Log P: -0.10963604
• Molar Refractivity: 110.3338 cm^3
• Polarizability: 41.788303 Å^3
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -1.57
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 5