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

• ChemBase ID: 817467
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(C(=O)N2C(c3c(OC)cccc3)CCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCC1c1ccccc1OC)C
• InChI: InChI=1S/C18H23N3O2S/c1-4-19-18-20-12(2)16(24-18)17(22)21-11-7-9-14(21)13-8-5-6-10-15(13)23-3/h5-6,8,10,14H,4,7,9,11H2,1-3H3,(H,19,20)
• InChIKey: FIEJPOAOFOMUQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.334935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7398636
• LogD (pH = 7.4): 2.7400408
• Log P: 2.7400432
• Molar Refractivity: 97.2165 cm^3
• Polarizability: 36.289864 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -3.18
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5