2-methoxy-N-[4-methyl-3-({[3-methyl-1-(pyridin-3-yl)butyl]carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 712374
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1C)NC(c1cnccc1)CC(C)C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NC(c1cccnc1)CC(C)C)C
• InChI: InChI=1S/C21H28N4O3/c1-14(2)10-19(16-6-5-9-22-12-16)25-21(27)24-18-11-17(8-7-15(18)3)23-20(26)13-28-4/h5-9,11-12,14,19H,10,13H2,1-4H3,(H,23,26)(H2,24,25,27)
• InChIKey: PMEIUTYZNSFEFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[4-methyl-3-({[3-methyl-1-(pyridin-3-yl)butyl]carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: 2-methoxy-N-[4-methyl-3-({[3-methyl-1-(pyridin-3-yl)butyl]carbamoyl}amino)phenyl]acetamide
• Synonyms: 2-methoxy-N-[4-methyl-3-({[(3-methyl-1-pyridin-3-ylbutyl)amino]carbonyl}amino)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.893401
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.78682
• LogD (pH = 7.4): 2.854626
• Log P: 2.8555827
• Molar Refractivity: 111.4001 cm^3
• Polarizability: 41.58283 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.87
• LOG S: -3.15
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 8