N-[3-(4-methoxyphenyl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 574870
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C16H21N3O4/c1-23-12-6-4-11(5-7-12)3-2-10-17-15(21)13-8-9-14(20)19-16(22)18-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,21)(H2,18,19,20,22)
• InChIKey: LZOVYOCZXDTHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methoxyphenyl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[3-(4-methoxyphenyl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-[3-(4-methoxyphenyl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.543033
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.48215786
• LogD (pH = 7.4): 0.48212737
• Log P: 0.48215824
• Molar Refractivity: 83.4811 cm^3
• Polarizability: 32.3706 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.69
• LOG S: -2.12
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6