N-(3-methoxyphenyl)-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 751091
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c1(nonc1C)C1N(Cc2sc(nc2)Nc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)Nc1ncc(s1)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C18H21N5O2S/c1-12-17(22-25-21-12)16-7-4-8-23(16)11-15-10-19-18(26-15)20-13-5-3-6-14(9-13)24-2/h3,5-6,9-10,16H,4,7-8,11H2,1-2H3,(H,19,20)
• InChIKey: QRLYWLFBAIELBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(3-methoxyphenyl)-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: N-(3-methoxyphenyl)-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.861793
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6350304
• LogD (pH = 7.4): 2.7446585
• Log P: 2.8162935
• Molar Refractivity: 100.3547 cm^3
• Polarizability: 37.860744 Å^3
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.65
• LOG S: -4.02
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 6