4-{[N-ethyl-3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}benzoic acid

• ChemBase ID: 667205
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: n1c(c(sc1)CCC(=O)N(Cc1ccc(C(=O)O)cc1)CC)C
• Canonical SMILES: CCN(C(=O)CCc1scnc1C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H20N2O3S/c1-3-19(10-13-4-6-14(7-5-13)17(21)22)16(20)9-8-15-12(2)18-11-23-15/h4-7,11H,3,8-10H2,1-2H3,(H,21,22)
• InChIKey: OXLJEZSQBCWODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[N-ethyl-3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}benzoic acid
• IUPAC Traditional name: 4-{[N-ethyl-3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}benzoic acid
• Synonyms: 4-({ethyl[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0777884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9122645
• LogD (pH = 7.4): -0.7617272
• Log P: 2.2368417
• Molar Refractivity: 89.9376 cm^3
• Polarizability: 34.065434 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.45
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 7