N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 688333
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1c(CC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(N(C)C)Cc1ccccc1NC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C18H22N4O2S/c1-21(2)16(23)12-13-6-3-4-7-14(13)20-18(24)22-10-5-8-15(22)17-19-9-11-25-17/h3-4,6-7,9,11,15H,5,8,10,12H2,1-2H3,(H,20,24)
• InChIKey: FPQIDNUCWHCVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-{2-[2-(dimethylamino)-2-oxoethyl]phenyl}-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9743185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.676942
• LogD (pH = 7.4): 1.6771035
• Log P: 1.6771067
• Molar Refractivity: 98.7486 cm^3
• Polarizability: 37.10753 Å^3
• Polar Surface Area: 65.54 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: 0.55
• LOG S: -2.28
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4