N-{3-[methyl(phenyl)amino]propyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 407634
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C16H22N4O3/c1-20(12-6-3-2-4-7-12)11-5-10-17-15(22)13-8-9-14(21)19-16(23)18-13/h2-4,6-7,13H,5,8-11H2,1H3,(H,17,22)(H2,18,19,21,23)
• InChIKey: IXYYJPVECAADET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.586918
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.116307795
• LogD (pH = 7.4): 0.14717416
• Log P: 0.151851
• Molar Refractivity: 86.4323 cm^3
• Polarizability: 32.819702 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: 0.59
• LOG S: -2.03
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6