N-methyl-2-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}acetamide

• ChemBase ID: 724394
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NCC(=O)NC)cc1
• Canonical SMILES: CNC(=O)CNc1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-22-20(26)15-24-19-10-9-18(14-23-19)21(27)25-12-5-8-17(11-13-25)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17H,5,8,11-13,15H2,1H3,(H,22,26)(H,23,24)
• InChIKey: CGGBFPKWEUXQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}acetamide
• IUPAC Traditional name: N-methyl-2-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}acetamide
• Synonyms: N~1~-methyl-N~2~-{5-[(4-phenylazepan-1-yl)carbonyl]pyridin-2-yl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.623991
• LogD (pH = 7.4): 1.7297324
• Log P: 1.7312762
• Molar Refractivity: 107.4703 cm^3
• Polarizability: 40.049534 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -3.2
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5