2-{[(butylcarbamoyl)methyl](methyl)amino}-2-(4-methoxy-3,5-dimethylphenyl)acetic acid

• ChemBase ID: 510149
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: c1(C(N(CC(=O)NCCCC)C)C(=O)O)cc(c(c(c1)C)OC)C
• Canonical SMILES: CCCCNC(=O)CN(C(c1cc(C)c(c(c1)C)OC)C(=O)O)C
• InChI: InChI=1S/C18H28N2O4/c1-6-7-8-19-15(21)11-20(4)16(18(22)23)14-9-12(2)17(24-5)13(3)10-14/h9-10,16H,6-8,11H2,1-5H3,(H,19,21)(H,22,23)
• InChIKey: TUJDWLUWEBURKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(butylcarbamoyl)methyl](methyl)amino}-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
• IUPAC Traditional name: {[(butylcarbamoyl)methyl](methyl)amino}(4-methoxy-3,5-dimethylphenyl)acetic acid
• Synonyms: [[2-(butylamino)-2-oxoethyl](methyl)amino](4-methoxy-3,5-dimethylphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.131347
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6670671
• LogD (pH = 7.4): -0.36544088
• Log P: 0.72154194
• Molar Refractivity: 93.6533 cm^3
• Polarizability: 36.202595 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.78
• LOG S: -5.24
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 9