7-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase ID: 710637
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O5/c23-16-4-2-13(19-18(25)20-16)17(24)22-7-5-21(6-8-22)10-12-1-3-14-15(9-12)27-11-26-14/h1,3,9,13H,2,4-8,10-11H2,(H2,19,20,23,25)
• InChIKey: QKPLKSZWSDSIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione
• Synonyms: 7-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.492121
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1867857
• LogD (pH = 7.4): -0.42662504
• Log P: -0.39937124
• Molar Refractivity: 94.3756 cm^3
• Polarizability: 36.846016 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.22
• LOG S: -3.43
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 3