2-{[(butylcarbamoyl)methyl](methyl)amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase ID: 614032
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: N(C(C(=O)O)c1ccc(OC(C)C)cc1)(CC(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)CN(C(c1ccc(cc1)OC(C)C)C(=O)O)C
• InChI: InChI=1S/C18H28N2O4/c1-5-6-11-19-16(21)12-20(4)17(18(22)23)14-7-9-15(10-8-14)24-13(2)3/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,19,21)(H,22,23)
• InChIKey: FTLMFRYUFZQVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(butylcarbamoyl)methyl](methyl)amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC Traditional name: {[(butylcarbamoyl)methyl](methyl)amino}(4-isopropoxyphenyl)acetic acid
• Synonyms: [[2-(butylamino)-2-oxoethyl](methyl)amino](4-isopropoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0715492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.43486983
• LogD (pH = 7.4): -0.65910846
• Log P: 0.50445414
• Molar Refractivity: 92.7383 cm^3
• Polarizability: 36.35216 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.62
• LOG S: -5.1
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 10