2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase ID: 562653
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: C(=O)(N1CCN(CC(=O)N(CC=C)CC=C)CCC1)C1OCCC1
• Canonical SMILES: C=CCN(C(=O)CN1CCCN(CC1)C(=O)C1CCCO1)CC=C
• InChI: InChI=1S/C18H29N3O3/c1-3-8-20(9-4-2)17(22)15-19-10-6-11-21(13-12-19)18(23)16-7-5-14-24-16/h3-4,16H,1-2,5-15H2
• InChIKey: WDBXLONENOBOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• Synonyms: N,N-diallyl-2-[4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepan-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.941074
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8963822
• LogD (pH = 7.4): 0.26594383
• Log P: 0.3486678
• Molar Refractivity: 94.9401 cm^3
• Polarizability: 36.583702 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -3.01
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7