N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 538033
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCC1(c2cc(cc(c2)C)C)CCCC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCC1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H27N3O3/c1-13-9-14(2)11-15(10-13)20(7-3-4-8-20)12-21-18(25)16-5-6-17(24)23-19(26)22-16/h9-11,16H,3-8,12H2,1-2H3,(H,21,25)(H2,22,23,24,26)
• InChIKey: QOELLMSUMKZQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.638834
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3904884
• LogD (pH = 7.4): 2.390464
• Log P: 2.3904886
• Molar Refractivity: 98.7688 cm^3
• Polarizability: 38.13611 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.65
• LOG S: -4.07
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4