3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase ID: 433245
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: C(=O)(N1CC(C(=O)N2CCN(C(=O)c3occc3)CCC2)CCC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCCC(C1)C(=O)N1CCCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C19H28N4O4/c1-20(2)19(26)23-8-3-6-15(14-23)17(24)21-9-5-10-22(12-11-21)18(25)16-7-4-13-27-16/h4,7,13,15H,3,5-6,8-12,14H2,1-2H3
• InChIKey: JUSGWKTUGUCEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC Traditional name: 3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• Synonyms: 3-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.551308
• LogD (pH = 7.4): -0.55130726
• Log P: -0.55130726
• Molar Refractivity: 100.821 cm^3
• Polarizability: 37.99646 Å^3
• Polar Surface Area: 77.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.6
• LOG S: -2.46
• Polar Surface Area: 77.31 Å^2
• Rotatable Bonds: 2