N-[3-({[3-(2-methoxyphenoxy)propyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase ID: 497470
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: C(=O)(Nc1cc(N(C(=O)C)C)ccc1)N(CCCOc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCCCN(C(=O)Nc1cccc(c1)N(C(=O)C)C)C
• InChI: InChI=1S/C21H27N3O4/c1-16(25)24(3)18-10-7-9-17(15-18)22-21(26)23(2)13-8-14-28-20-12-6-5-11-19(20)27-4/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,22,26)
• InChIKey: ADKZAIMIBWIMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[3-(2-methoxyphenoxy)propyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC Traditional name: N-[3-({[3-(2-methoxyphenoxy)propyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• Synonyms: N-[3-({[[3-(2-methoxyphenoxy)propyl](methyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.154882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9728773
• LogD (pH = 7.4): 1.9728765
• Log P: 1.9728773
• Molar Refractivity: 109.2508 cm^3
• Polarizability: 41.385254 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.92
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8