3-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

• ChemBase ID: 520156
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(NC(=O)c2cc(CN3CC(NC(=O)C)CC3)ccc2)ncc(s1)C
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cccc(c1)C(=O)Nc1ncc(s1)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-9-19-18(25-12)21-17(24)15-5-3-4-14(8-15)10-22-7-6-16(11-22)20-13(2)23/h3-5,8-9,16H,6-7,10-11H2,1-2H3,(H,20,23)(H,19,21,24)
• InChIKey: LFCFGJBSNZAWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• Synonyms: 3-{[3-(acetylamino)pyrrolidin-1-yl]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.332976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0901544
• LogD (pH = 7.4): 1.6745181
• Log P: 1.9654956
• Molar Refractivity: 99.8324 cm^3
• Polarizability: 37.39613 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -3.12
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5