3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 823486
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: n1c(c(sc1)CCC(=O)NCc1cc(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C18H23N3OS/c1-14-17(23-13-20-14)7-8-18(22)19-12-15-5-4-6-16(11-15)21-9-2-3-10-21/h4-6,11,13H,2-3,7-10,12H2,1H3,(H,19,22)
• InChIKey: OKVOUFNPNOGLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• Synonyms: 3-(4-methyl-1,3-thiazol-5-yl)-N-(3-pyrrolidin-1-ylbenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5394623
• LogD (pH = 7.4): 2.6318984
• Log P: 2.633213
• Molar Refractivity: 95.0057 cm^3
• Polarizability: 35.801437 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.74
• LOG S: -3.09
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6