2-(4-methoxy-3,5-dimethylphenyl)-2-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid

• ChemBase ID: 722388
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: n1c(onc1CCOC)CN(C(c1cc(c(c(c1)C)OC)C)C(=O)O)C
• Canonical SMILES: COCCc1noc(n1)CN(C(c1cc(C)c(c(c1)C)OC)C(=O)O)C
• InChI: InChI=1S/C18H25N3O5/c1-11-8-13(9-12(2)17(11)25-5)16(18(22)23)21(3)10-15-19-14(20-26-15)6-7-24-4/h8-9,16H,6-7,10H2,1-5H3,(H,22,23)
• InChIKey: BHSQMGDIIUZWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-3,5-dimethylphenyl)-2-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid
• IUPAC Traditional name: (4-methoxy-3,5-dimethylphenyl)({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid
• Synonyms: (4-methoxy-3,5-dimethylphenyl)[{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0969195
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9339723
• LogD (pH = 7.4): -0.5299554
• Log P: 1.209787
• Molar Refractivity: 97.3091 cm^3
• Polarizability: 36.686237 Å^3
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.13
• LOG S: -4.89
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 9