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

• ChemBase ID: 485944
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(N(CC(=O)NC)C)cc1
• Canonical SMILES: CNC(=O)CN(c1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-23-21(27)16-25(2)20-11-10-19(15-24-20)22(28)26-13-6-9-18(12-14-26)17-7-4-3-5-8-17/h3-5,7-8,10-11,15,18H,6,9,12-14,16H2,1-2H3,(H,23,27)
• InChIKey: PULTWQILKOAPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.835613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2889738
• LogD (pH = 7.4): 2.365467
• Log P: 2.3665419
• Molar Refractivity: 111.7051 cm^3
• Polarizability: 41.88981 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.48
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5