N-[(3,5-dimethoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 703209
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cnc(s2)CN2CCCC2)cc(c1)OC
• InChI: InChI=1S/C18H23N3O3S/c1-23-14-7-13(8-15(9-14)24-2)10-20-18(22)16-11-19-17(25-16)12-21-5-3-4-6-21/h7-9,11H,3-6,10,12H2,1-2H3,(H,20,22)
• InChIKey: POGJDWXAWQNHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-(3,5-dimethoxybenzyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.406539
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61034995
• LogD (pH = 7.4): 1.6145514
• Log P: 1.6682856
• Molar Refractivity: 97.9753 cm^3
• Polarizability: 37.457508 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -3.73
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7