4-ethyl-5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 369815
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC1c1cccc(c1)OC)N
• InChI: InChI=1S/C17H21N3O2S/c1-3-13-15(23-17(18)19-13)16(21)20-9-5-8-14(20)11-6-4-7-12(10-11)22-2/h4,6-7,10,14H,3,5,8-9H2,1-2H3,(H2,18,19)
• InChIKey: FMMCWCNNUFMFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-ethyl-5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: 4-ethyl-5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.802275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7800858
• LogD (pH = 7.4): 2.7820418
• Log P: 2.7820668
• Molar Refractivity: 91.6014 cm^3
• Polarizability: 34.45349 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -2.91
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4