N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 604036
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C17H24N4O3/c1-3-21(13-6-4-5-12(2)11-13)10-9-18-16(23)14-7-8-15(22)20-17(24)19-14/h4-6,11,14H,3,7-10H2,1-2H3,(H,18,23)(H2,19,20,22,24)
• InChIKey: XVGVIFWMTFLAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.597142
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.81812817
• LogD (pH = 7.4): 0.9599484
• Log P: 0.9621206
• Molar Refractivity: 91.3567 cm^3
• Polarizability: 34.57859 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.25
• LOG S: -2.69
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6