7-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase ID: 484133
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H28N4O3/c25-18-10-9-17(21-20(27)22-18)19(26)24-13-5-12-23(14-15-24)11-4-8-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2,(H2,21,22,25,27)
• InChIKey: LSKRYRSEKSLSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,3-diazepane-2,4-dione
• Synonyms: 7-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.605113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0968194
• LogD (pH = 7.4): -0.3439847
• Log P: 0.7705849
• Molar Refractivity: 102.8301 cm^3
• Polarizability: 39.743637 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -3.38
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5